commit 300873ba7a063a000cde496cebebe7421ab1c267 Author: Nicolas Kruse Date: Fri May 9 13:59:20 2025 +0200 first commit diff --git a/.flake8 b/.flake8 new file mode 100644 index 0000000..b7c933b --- /dev/null +++ b/.flake8 @@ -0,0 +1,24 @@ +[flake8] +# Specify the maximum allowed line length +max-line-length = 88 + +# Ignore specific rules +# For example, E501: Line too long, W503: Line break before binary operator +ignore = E501, W503, W504, E226, E265 + +# Exclude specific files or directories +exclude = + .git, + __pycache__, + build, + dist, + .conda, + tests/autogenerated_* + +# Enable specific plugins or options +# Example: Enabling flake8-docstrings +select = C,E,F,W,D + +# Specify custom error codes to ignore or enable +per-file-ignores = + tests/*: D \ No newline at end of file diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..b584206 --- /dev/null +++ b/.gitignore @@ -0,0 +1,9 @@ +backend/index/* +__pycache__ +*.code-workspace +*.egg.info +/src/*.egg-info/* +/dist/* +.vscode +.pytest_cache +tests/autogenerated_*.py \ No newline at end of file diff --git a/CITATION.cff b/CITATION.cff new file mode 100644 index 0000000..4b4b0d8 --- /dev/null +++ b/CITATION.cff @@ -0,0 +1,18 @@ +cff-version: 1.2.0 +title: Gaspype +abstract: Gaspype is a performant library for thermodynamic calculations with ideal gases +authors: + - family-names: Kruse + given-names: Nicolas + orcid: "https://orcid.org/0000-0001-6758-2269" + affiliation: "German Aerospace Center (DLR)" + address: "Linder Höhe" + city: Köln +version: 0.11.2 +date-released: "2025-04-01" +#identifiers: +# - description: This is the collection of archived snapshots of all versions of Gaspype +# type: doi +# value: "" +license: MIT License +repository-code: "https://github.com/DLR-Institute-of-Future-Fuels/gaspype" \ No newline at end of file diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..cd12c88 --- /dev/null +++ b/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) 2025 Nicolas Kruse, German Aerospace Center (DLR) + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/README.md b/README.md new file mode 100644 index 0000000..0de1c91 --- /dev/null +++ b/README.md @@ -0,0 +1,197 @@ +# Gaspype +The python package provides an performant library for thermodynamic calculations +like equilibrium reactions for several hundred gas species and their mixtures - +written in Python/Numpy. + +Species are treated as ideal gases. Therefore the application is limited to moderate +pressures or high temperature applications. + +Its designed with goal to be portable to Numpy-style GPU frameworks like JAX and PyTorch. + +## Key features +- Tensor operations to prevent bottlenecks by the python interpreter +- Immutable types +- Elegant pythonic interface +- Great readable and compact syntax when using this package +- Good usability in Jupyter Notebook +- High performance for multidimensional fluid arrays + +## Installation +Installation with pip: +``` bash +pip install gaspype +``` + +Installation with conda: +``` bash +conda install gaspype +``` + +Installation for developers with pip: +``` bash +git clone https://github.com/DLR-Institute-of-Future-Fuels/gaspype +pip install -e .[dev] +``` + +## Getting started +Gaspype provides two main classes: ```fluid``` and ```elements```. + +### Fluid +A fluid class describes a mixture of molecular species and their individual molar amounts. + +``` python +import gaspype as gp +fl = gp.fluid({'H2O': 1, 'H2': 2}) +fl +``` +``` +Total 3.000e+00 mol +H2O 33.33 % +H2 66.67 % +``` + +Its' functions provides thermodynamic, mass balance and ideal gas properties of the mixture. + +``` python +cp = fl.get_cp(t=800+273.15) +mass = fl.get_mass() +gas_volume = fl.get_v(t=800+273.15, p=1e5) +``` + +The arguments can be provided as numpy-arrays: + +``` python +import numpy as np +t_range = np.linspace(600, 800, 5) + 273.15 +fl.get_density(t=t_range, p=1e5) +``` +``` +array([0.10122906, 0.09574625, 0.09082685, 0.08638827, 0.08236328]) +``` +A ```fluid``` object can have multiple compositions. A multidimensional ```fluid``` object can be created for example by multiplication with a numpy array: + +``` python +fl2 = gp.fluid({'H2O': 1, 'N2': 2}) + \ + np.linspace(0, 10, 4) * gp.fluid({'H2': 1}) +fl2 +``` +``` +Total mol: +array([ 3. , 6.33333333, 9.66666667, 13. ]) +Species: + H2 H2O N2 +Molar fractions: +array([[0. , 0.33333333, 0.66666667], + [0.52631579, 0.15789474, 0.31578947], + [0.68965517, 0.10344828, 0.20689655], + [0.76923077, 0.07692308, 0.15384615]]) +``` +A fluid object can be converted to a pandas dataframe: +``` python +import pandas as pd +pd.DataFrame(list(fl2)) +``` +| | H2O | N2 | H2 +|----|-----|-----|------- +|0 | 1.0 | 2.0 | 0.000000 +|1 | 1.0 | 2.0 | 3.333333 +|2 | 1.0 | 2.0 | 6.666667 +|3 | 1.0 | 2.0 | 10.000000 + +The broadcasting behavior is not limited to 1D-arrays: + +``` python +fl3 = gp.fluid({'H2O': 1}) + \ + np.linspace(0, 10, 4) * gp.fluid({'H2': 1}) + \ + np.expand_dims(np.linspace(1, 3, 3), axis=1) * gp.fluid({'N2': 1}) +fl3 +``` +``` +Total mol: +array([[ 2. , 5.33333333, 8.66666667, 12. ], + [ 3. , 6.33333333, 9.66666667, 13. ], + [ 4. , 7.33333333, 10.66666667, 14. ]]) +Species: + H2 H2O N2 +Molar fractions: +array([[[0. , 0.5 , 0.5 ], + [0.625 , 0.1875 , 0.1875 ], + [0.76923077, 0.11538462, 0.11538462], + [0.83333333, 0.08333333, 0.08333333]], + + [[0. , 0.33333333, 0.66666667], + [0.52631579, 0.15789474, 0.31578947], + [0.68965517, 0.10344828, 0.20689655], + [0.76923077, 0.07692308, 0.15384615]], + + [[0. , 0.25 , 0.75 ], + [0.45454545, 0.13636364, 0.40909091], + [0.625 , 0.09375 , 0.28125 ], + [0.71428571, 0.07142857, 0.21428571]]]) +``` +In some cases not the molecular but the atomic composition is of interest. The ```elements``` class can be used for atom based balances and works similar: + +``` python +el = gp.elements({'N': 1, 'Cl': 2}) +el.get_mass() +``` +``` +np.float64(0.08490700000000001) +``` +A ```elements``` object can be as well instantiated from a ```fluid``` object. Arithmetic operations between ```elements``` and ```fluid``` result in an ```elements``` object: +``` python +el2 = gp.elements(fl) + el - 0.3 * fl +el2 +``` +``` +Cl 2.000e+00 mol +H 4.200e+00 mol +N 1.000e+00 mol +O 7.000e-01 mol +``` + +Going from an atomic composition to an molecular composition is a little bit less straight forward, since there is no universal approach. One way is to calculate the thermodynamic equilibrium for a mixture: + +``` python +fs = gp.fluid_system('CH4, H2, CO, CO2, O2') +el3 = gp.elements({'C': 1, 'H': 2, 'O':1}, fs) +fl3 = gp.equilibrium(el3, t=800) +fl3 +``` +``` +Total 1.204e+00 mol +CH4 33.07 % +H2 16.93 % +CO 16.93 % +CO2 33.07 % +O2 0.00 % +``` + +The ```equilibrium``` function can be called with a ```fluid``` or ```elements``` object as first argument. ```fluid``` and ```elements``` referencing a ```fluid_system``` object witch can be be set as shown above during the object instantiation. If not provided, a new one will be created automatically. Providing a ```fluid_system``` gives more control over which molecular species are included in derived ```fluid``` objects. Furthermore arithmetic operations between objects with the same ```fluid_system``` are potentially faster: + +``` python +fl3 + gp.fluid({'CH4': 1}, fs) +``` +``` +Total 2.204e+00 mol +CH4 63.44 % +H2 9.24 % +CO 9.24 % +CO2 18.07 % +O2 0.00 % +``` + +Especially if the ```fluid_system``` of one of the operants has not a subset of molecular species of the other ```fluid_system``` a new ```fluid_system``` will be created for the operation which might degrade performance: + +``` python +fl3 + gp.fluid({'NH3': 1}) +``` +``` +Total 2.204e+00 mol +CH4 18.07 % +CO 9.24 % +CO2 18.07 % +H2 9.24 % +NH3 45.38 % +O2 0.00 % +``` \ No newline at end of file diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..6cce0ca --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,56 @@ +[project] +name = "gaspype" +version = "0.0.1" +authors = [ + { name="Nicolas Kruse", email="nicolas.kruse@dlr.de" }, +] +description = "Performant library for thermodynamic calculations" +readme = "README.md" +requires-python = ">=3.10" +classifiers = [ + "Programming Language :: Python :: 3", + "License :: OSI Approved :: MIT License", + "Operating System :: OS Independent", +] +dependencies = [ + "pyyaml>6.0.2", + "numpy>2.0.0", + "scipy>1.12.0", +] + +[project.urls] +Homepage = "https://github.com/DLR-Institute-of-Future-Fuels/gaspype" +Issues = "https://github.com/DLR-Institute-of-Future-Fuels/gaspype/issues" + +[build-system] +requires = ["setuptools>=61.0", "wheel"] +build-backend = "setuptools.build_meta" + +[tool.setuptools.packages.find] +where = ["src"] + +[tool.setuptools.package-data] +gaspype = ["data/*.yaml"] + +[project.optional-dependencies] +dev = [ + "flake8", + "mypy", + "pytest", + "pandas", +] + +[tool.mypy] +files = ["src"] +strict = true +warn_return_any = true +warn_unused_configs = true +check_untyped_defs = true +no_implicit_optional = true +show_error_codes = true + +[tool.pytest.ini_options] +minversion = "6.0" +addopts = "-ra -q" +testpaths = ["tests"] +pythonpath = ["src"] \ No newline at end of file diff --git a/src/gaspype/__init__.py b/src/gaspype/__init__.py new file mode 100644 index 0000000..d4bf323 --- /dev/null +++ b/src/gaspype/__init__.py @@ -0,0 +1,1059 @@ +import numpy as np +from numpy.typing import NDArray +from typing import Literal, Sequence, Callable, Any, TypeVar, Iterator, overload +from math import log as ln, ceil, exp +import yaml +from scipy.optimize import minimize, root +from scipy.linalg import null_space +import re +import pkgutil + +_Shape = tuple[int, ...] +NDFloat = np.float64 +FloatArray = NDArray[NDFloat] + +_T = TypeVar('_T', 'fluid', 'elements') + + +def _get_data(path: str) -> Any: + data = pkgutil.get_data(__name__, path) + assert data is not None + return yaml.safe_load(data) + + +_atomic_weights = _get_data('data/atomic_prop.yaml')['atomic_weights']['data'] +_species_data = {s['name']: s for s in _get_data('data/therm_prop.yaml')['species']} + +kB = 1.380649e-23 # J/K +NA = 6.02214076e23 # 1/mol +R = kB * NA # J/mol/K +F = 96485.3321233100 # C/mol +p0 = 1e5 # Pa +t0 = 273.15 + 25 # K +p_atm = 101325 # Pa + +_epsy = 1e-18 + + +def lookup(prop_array: FloatArray, + temperature: FloatArray | float, + t_offset: float) -> FloatArray: + """linear interpolates values from the given prop_array + + Args: + prop_array: Array of the temperature depended property + temperature: Absolute temperature(s) in Kelvin. Must + be broadcastable to prop_array. + + Returns: + Interpolates values based on given temperature + """ + t = np.array(temperature) - t_offset + t_lim = np.minimum(np.maximum(0, t), prop_array.shape[0] - 2) + + f = np.expand_dims(t - np.floor(t_lim), axis=-1) + + ti1 = t_lim.astype(int) + return f * prop_array[ti1 + 1, :] + (1 - f) * prop_array[ti1, :] + + +def species(pattern: str = '*', element_names: str | list[str] = [], use_regex: bool = False) -> list[str]: + """Returns a alphabetically sorted list of all available species + filtered by a pattern if supplied + + Args: + pattern: Optional filter for specific molecules + Placeholder characters: + # A number including non written ones: 'C#H#' matches 'CH4' + $ Arbitrary element name + * Any sequence of characters + element_names: + restrict results to species that contain only the specified elements. + The elements can be supplied as list of strings or as comma separated string. + use_regex: using regular expression for the pattern + + Returns: + List of species + """ + if isinstance(element_names, str): + elements = {s.strip() for s in element_names.split(',')} + else: + assert isinstance(element_names, list), 'type of element_names must be list or str' + elements = set(element_names) + + for el in elements: + assert el in _atomic_weights, f'element {el} unknown' + + if not use_regex: + el_pattern = '|'.join([el for el in _atomic_weights.keys()]) + pattern = pattern.replace('*', '.*') + pattern = pattern.replace('#', '\\d*') + pattern = pattern.replace('$', '(' + el_pattern + ')') + pattern = '^' + pattern + '(,.*)?$' + + return sorted(list( + [ + s['name'] for s in _species_data.values() + if re.fullmatch(pattern, s['name']) and + (len(elements) == 0 or set(s['composition'].keys()).issubset(elements)) + ])) + + +def set_solver(solver: Literal['gibs minimization', 'system of equations']) -> None: + """Select a solver for chemical equilibrium. + + Args: + solver: Name of the solver + """ + global _equilibrium_solver + if solver == 'gibs minimization': + _equilibrium_solver = _equilibrium_gmin + elif solver == 'system of equations': + _equilibrium_solver = _equilibrium_eq + else: + raise ValueError('Unknown solver') + + +def get_solver() -> Literal['gibs minimization', 'system of equations']: + """Returns the selected solver name. + + Returns: + Solver name + """ + if _equilibrium_solver == _equilibrium_gmin: + return 'gibs minimization' + else: + assert _equilibrium_solver == _equilibrium_eq + return 'system of equations' + + +class fluid_system: + """A class to represent a fluid_system defined by a set of selected species. + + Attributes: + species_names (list[str]): List of selected species in the fluid_system + array_molar_mass: Array of the molar masses of the species in the fluid_system + array_element_composition: Array of the element composition of the species in the fluid_system. + Dimension is: (number of species, number of elements) + array_atomic_mass: Array of the atomic masses of the elements in the fluid_system + """ + + def __init__(self, species: list[str] | str, t_min: int = 250, t_max: int = 2000): + """Instantiates a fluid_system. + + Args: + species: List of species names to be available in the constructed + fluid_system (as list of strings or a comma separated string) + t_min: Lower bound of the required temperature range in Kelvin + t_max: Upper bound of the required temperature range in Kelvin + """ + if isinstance(species, str): + species = [s.strip() for s in species.split(',')] + + temperature_base_points = range(int(t_min), ceil(t_max)) + + data_shape = (len(temperature_base_points), len(species)) + self._cp_array = np.zeros(data_shape) + self._h_array = np.zeros(data_shape) + self._s_array = np.zeros(data_shape) + # self._g_array = np.zeros(data_shape) + self._g_rt_array = np.zeros(data_shape) + + self._t_offset = int(t_min) + self.species = species + self.active_species = species + element_compositions: list[dict[str, float]] = list() + + for i, s in enumerate(species): + if s not in _species_data: + raise Exception(f'Species {s} not found') + element_compositions.append(_species_data[s]['composition']) + + data = _species_data[s]['thermo'] + assert data['model'] == 'NASA9' + + for t1, t2, a in zip(data['temperature-ranges'][:-1], data['temperature-ranges'][1:], data['data']): + + for j, T in enumerate(temperature_base_points): + if t2 >= T >= t1: + self._cp_array[j, i] = R * (a[0]*T**-2 + a[1]*T**-1 + a[2] + a[3]*T + + a[4]*T**2 + a[5]*T**3 + a[6]*T**4) + self._h_array[j, i] = R*T * (-a[0]*T**-2 + a[1]*ln(T)/T + a[2] + + a[3]/2*T + a[4]/3*T**2 + a[5]/4*T**3 + + a[6]/5*T**4 + a[7]/T) + self._s_array[j, i] = R * (-a[0]/2*T**-2 - a[1]*T**-1 + a[2]*ln(T) + + a[3]*T + a[4]/2*T**2 + a[5]/3*T**3 + + a[6]/4*T**4 + a[8]) + #self._g_array[j, i] = self._h_array[j, i] - self._s_array[j, i] * T + self._g_rt_array[j, i] = (self._h_array[j, i] / T - self._s_array[j, i]) / R + + # TODO: Check if temperature range is not available + # print(f'Warning: temperature ({T}) out of range for {s}') + + self.elements: list[str] = sorted(list(set(k for ac in element_compositions for k in ac.keys()))) + self.array_species_elements = np.array([[ec[el] if el in ec else 0.0 for el in self.elements] for ec in element_compositions]) + + self.array_atomic_mass = np.array([_atomic_weights[el] for el in self.elements]) * 1e-3 # kg/mol + self.array_molar_mass: FloatArray = np.sum(self.array_atomic_mass * self.array_species_elements, axis=-1) # kg/mol + + self.array_stoichiometric_coefficients: FloatArray = np.array(null_space(self.array_species_elements.T), dtype=NDFloat).T + + def get_species_h(self, t: float | FloatArray) -> FloatArray: + """Get the molar enthalpies for all species in the fluid system + + Args: + t: Temperature in Kelvin (can be an array) + + Returns: + Array with the enthalpies of each specie in J/mol + """ + return lookup(self._h_array, t, self._t_offset) + + def get_species_s(self, t: float | FloatArray) -> FloatArray: + """Get the molar entropies for all species in the fluid system + + Args: + t: Temperature in Kelvin (can be an array) + + Returns: + Array with the entropies of each specie in J/mol/K + """ + return lookup(self._s_array, t, self._t_offset) + + def get_species_cp(self, t: float | FloatArray) -> FloatArray: + """Get the isobaric molar heat capacity for all species in the fluid system + + Args: + t: Temperature in Kelvin (can be an array) + + Returns: + Array with the heat capacities of each specie in J/mol/K + """ + return lookup(self._cp_array, t, self._t_offset) + + # def get_species_g(self, t: float | NDArray[_Float]) -> NDArray[_Float]: + # return lookup(self._g_array, t, self._t_offset) + + def get_species_g_rt(self, t: float | FloatArray) -> FloatArray: + """Get specific gibbs free energy divided by RT for all species in the + fluid system (g/R/T == (h/T-s)/R ) + + Args: + t: Temperature in Kelvin (can be an array) + + Returns: + Array of gibbs free energy divided by RT (dimensionless) + """ + return lookup(self._g_rt_array, t, self._t_offset) + + def __add__(self, other: 'fluid_system') -> 'fluid_system': + assert isinstance(other, self.__class__) + return self.__class__(self.species + other.species) + + def __repr__(self) -> str: + return ('Fluid system\n Species: ' + ', '.join(self.species) + + '\n Elements: ' + ', '.join(self.elements)) + + +class fluid: + """A class to represent a fluid defined by a composition of + one or more species. + + Attributes: + fs: Reference to the fluid_system used for this fluid + species: List of species names in the associated fluid_system + array_composition: Array of the molar amounts of the species in the fluid + array_element_composition: Array of the element composition in the fluid + array_fractions: Array of the molar fractions of the species in the fluid + total: Array of the sums of the molar amount of all species + fs: Reference to the fluid_system used for this fluid + """ + + __array_priority__ = 100 + + def __init__(self, composition: dict[str, float] | list[float] | FloatArray, + fs: fluid_system | None = None, + shape: Sequence[int] | None = None): + """Instantiates a fluid. + + Args: + composition: A dict of species names with their composition, e.g.: + {'O2':0.5,'H2O':0.5} or a list/numpy-array of compositions. + The array can be multidimensional, the size of the last dimension + must match the number of species defined for the fluid_system. + The indices of the last dimension correspond to the indices in + the active_species list of the fluid_system. + fs: Reference to a fluid_system. Is optional if composition is + defined by a dict. If not specified a new fluid_system with + the components from the dict is created. + shape: Tuple or list for the dimensions the fluid array. Can + only be used if composition argument is a dict. Otherwise + the dimensions are specified by the composition argument. + """ + if fs is None: + assert isinstance(composition, dict), 'fluid system must be specified if composition is not a dict' + fs = fluid_system(list(composition.keys())) + + if isinstance(composition, list): + composition = np.array(composition) + + if isinstance(composition, dict): + missing_species = [s for s in composition if s not in fs.species] + if len(missing_species): + raise Exception(f'Species {missing_species[0]} is not part of the fluid system') + + species_composition = [composition[s] if s in composition.keys() else 0 for s in fs.species] + + comp_array = np.array(species_composition, dtype=NDFloat) + if shape is not None: + comp_array = comp_array * np.ones(list(shape) + [len(fs.species)], dtype=NDFloat) + + else: + assert shape is None, 'specify shape by the shape of the composition array.' + assert composition.shape[-1] == len(fs.species), f'composition.shape[-1] ({composition.shape[-1]}) must be {len(fs.species)}' + comp_array = composition + + self.array_composition: FloatArray = comp_array + self.total: FloatArray | float = np.sum(self.array_composition, axis=-1, dtype=NDFloat) + self.array_fractions = self.array_composition / (np.expand_dims(self.total, -1) + _epsy) + self.shape: _Shape = self.array_composition.shape[:-1] + self.fs = fs + self.array_elemental_composition: FloatArray = np.dot(self.array_composition, fs.array_species_elements) + self.species = fs.species + self.elements = fs.elements + + def get_composition_dict(self) -> dict[str, float]: + """Get a dict of the molar amount of each fluid species + + Returns: + Returns a dict of floats with the molar amount of each fluid species in mol + """ + return {s: c for s, c in zip(self.fs.species, self.array_composition)} + + def get_fractions_dict(self) -> dict[str, float]: + """Get a dict of the molar fractions of each fluid species + + Returns: + Returns a dict of floats with the molar fractions of each fluid species + """ + return {s: c for s, c in zip(self.fs.species, self.array_fractions)} + + def get_h(self, t: float | FloatArray) -> FloatArray | float: + """Get specific enthalpy of the fluid at the given temperature + + Enthalpy is referenced to 25 °C and includes enthalpy of formation. + Therefore the enthalpy of H2 and O2 is 0 at 25 °C, but the enthalpy + of water vapor at 25 °C is −241 kJ/mol (enthalpy of formation). + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Enthalpies in J/mol + """ + return np.sum(self.fs.get_species_h(t) * self.array_fractions, axis=-1, dtype=NDFloat) + + def get_H(self, t: float | FloatArray) -> FloatArray | float: + """Get absolute enthalpy of the fluid at the given temperature + + Enthalpy is referenced to 25 °C and includes enthalpy of formation. + Therefore the enthalpy of H2 and O2 is 0 at 25 °C, but the enthalpy + of water vapor at 25 °C is −241 kJ/mol (enthalpy of formation). + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Enthalpies in J + """ + return np.sum(self.fs.get_species_h(t) * self.array_composition, axis=-1, dtype=NDFloat) + + def get_s(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get molar entropy of the fluid at the given temperature and pressure + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Entropy in J/mol/K + """ + x = self.array_fractions + s = self.fs.get_species_s(t) + + return np.sum(x * (s - R * np.log(np.expand_dims(p / p0, -1) * x + _epsy)), axis=-1, dtype=NDFloat) + + def get_S(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get absolute entropy of the fluid at the given temperature and pressure + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Entropy in J/K + """ + x = self.array_fractions + n = self.array_composition + s = self.fs.get_species_s(t) + + return np.sum(n * (s - R * np.log(np.expand_dims(p / p0, -1) * x + _epsy)), axis=-1, dtype=NDFloat) + + def get_cp(self, t: float | FloatArray) -> FloatArray | float: + """Get molar heat capacity at constant pressure + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Heat capacity in J/mol/K + """ + return np.sum(self.fs.get_species_cp(t) * self.array_fractions, axis=-1, dtype=NDFloat) + + def get_g(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get molar gibbs free energy (h - Ts) + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressures(s) in Pascal. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Gibbs free energy in J/mol + """ + x = self.array_fractions + grt = self.fs.get_species_g_rt(t) + + return R * t * np.sum(x * (grt + np.log(np.expand_dims(p / p0, -1) * x + _epsy)), axis=-1, dtype=NDFloat) + + def get_G(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get absolute gibbs free energy (H - TS) + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressures(s) in Pascal. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Gibbs free energy in J + """ + x = self.array_fractions + n = self.array_composition + grt = self.fs.get_species_g_rt(t) + + return R * t * np.sum(n * (grt + np.log(np.expand_dims(p / p0, -1) * x + _epsy)), axis=-1, dtype=NDFloat) + + def get_g_rt(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get specific gibbs free energy divided by RT: g/R/T == (h/T-s)/R + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressures(s) in Pascal. Fluid shape and shape of the temperature + must be broadcastable + + Returns: + Gibbs free energy divided by RT (dimensionless) + """ + x = self.array_fractions + grt = self.fs.get_species_g_rt(t) + + return np.sum(x * (grt + np.log(np.expand_dims(p / p0, -1) * x + _epsy)), axis=-1, dtype=NDFloat) + + def get_v(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get Absolute fluid volume + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressure in Pa. Fluid shape and shape of the pressure + must be broadcastable + + Returns: + Volume of the fluid in m³ + """ + return R / p * t * self.total + + def get_vm(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get molar fluid volume + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressure in Pa. Fluid shape and shape of the pressure + must be broadcastable + + Returns: + Molar volume of the fluid in m³/mol + """ + return R / p * t + + def get_mass(self) -> FloatArray | float: + """Get Absolute fluid mass + + Returns: + Mass of the fluid in kg + """ + return np.sum(self.array_composition * self.fs.array_molar_mass, axis=-1, dtype=NDFloat) + + def get_molar_mass(self) -> FloatArray | float: + """Get molar fluid mass + + Returns: + Mass of the fluid in kg/mol + """ + return np.sum(self.array_fractions * self.fs.array_molar_mass, axis=-1, dtype=NDFloat) + + def get_density(self, t: float | FloatArray, p: float | FloatArray) -> FloatArray | float: + """Get mass based fluid density + + Args: + t: Absolute temperature(s) in Kelvin. Fluid shape and shape of the temperature + must be broadcastable + p: Pressure in Pa. Fluid shape and shape of the pressure + must be broadcastable + + Returns: + Density of the fluid in kg/m³ + """ + return np.sum(self.array_fractions * self.fs.array_molar_mass, axis=-1, dtype=NDFloat) / (R * t) * p + + def get_x(self, species: str | list[str] | None = None) -> FloatArray: + """Get molar fractions of fluid species + + Args: + species: A single species name, a list of species names or None for + returning the molar fractions of all species + + Returns: + Returns an array of floats with the molar fractions of the species. + If the a single species name is provided the return float array has + the same dimensions as the fluid type. If a list or None is provided + the return array has an additional dimension for the species. + """ + if not species: + return self.array_fractions + elif isinstance(species, str): + assert species in self.fs.species, f'Species {species} is not part of the fluid system' + return self.array_fractions[..., self.fs.species.index(species)] + else: + assert set(species) <= set(self.fs.species), f'Species {", ".join([s for s in species if s not in self.fs.species])} is/are not part of the fluid system' + return self.array_fractions[..., [self.fs.species.index(k) for k in species]] + + def __add__(self, other: _T) -> _T: + return _array_operation(self, other, np.add) + + def __sub__(self, other: _T) -> _T: + return _array_operation(self, other, np.subtract) + + def __truediv__(self, other: int | float | NDArray[Any]) -> 'fluid': + if isinstance(other, np.ndarray): + k = np.expand_dims(other, -1) + else: + k = np.array(other, dtype=NDFloat) + return self.__class__(self.array_composition / k, self.fs) + + def __mul__(self, other: int | float | NDArray[Any]) -> 'fluid': + k = np.expand_dims(other, -1) if isinstance(other, np.ndarray) else other + return self.__class__(self.array_composition * k, self.fs) + + def __rmul__(self, other: int | float | NDArray[Any]) -> 'fluid': + k = np.expand_dims(other, -1) if isinstance(other, np.ndarray) else other + return self.__class__(self.array_composition * k, self.fs) + + def __neg__(self) -> 'fluid': + return self.__class__(-self.array_composition, self.fs) + + # def __array__(self) -> FloatArray: + # return self.array_composition + + def __getitem__(self, key: str | int | list[str] | list[int] | slice) -> FloatArray: + if isinstance(key, str): + assert key in self.fs.species, f'Species {key} is not part of the fluid system' + return self.array_composition[..., self.fs.species.index(key)] + elif isinstance(key, (slice, int)): + return self.array_composition[..., key] + else: + mset = set(self.fs.species) | set(range(len(self.fs.species))) + assert set(key) <= mset, f'Species {", ".join([str(s) for s in key if s not in mset])} is/are not part of the fluid system' + return self.array_composition[..., [self.fs.species.index(k) if isinstance(k, str) else k for k in key]] + + def __iter__(self) -> Iterator[dict[str, float]]: + return iter({s: c for s, c in zip(self.fs.species, spa)} for spa in np.array(self.array_composition, ndmin=2)) + + def __repr__(self) -> str: + if len(self.array_fractions.shape) == 1: + lines = [f'{s:16} {c * 100:5.2f} %' for s, c in zip(self.fs.species, self.array_fractions)] + return f'{"Total":16} {self.total:8.3e} mol\n' + '\n'.join(lines) + else: + array_disp = self.array_fractions.__repr__() + padding = int(array_disp.find('\n') / (len(self.fs.species) + 1)) + return ('Total mol:\n' + self.total.__repr__() + + '\nSpecies:\n' + ' ' * int(padding / 2) + + ''.join([(' ' * (padding - len(s))) + s for s in self.fs.species]) + + '\nMolar fractions:\n' + self.array_fractions.__repr__()) + + +class elements: + """Represent a fluid by composition of elements. + + Attributes: + array_element_composition: Array of the element composition + """ + + __array_priority__ = 100 + + def __init__(self, composition: fluid | dict[str, float] | list[str] | list[float] | FloatArray, + fs: fluid_system | None = None, shape: Sequence[int] | None = None): + """Instantiates an elements object. + + Args: + composition: A fluid object, a dict of element names with their + composition, e.g.: {'O':1,'H':2} or a list/numpy-array of compositions. + The array can be multidimensional, the size of the last dimension + must match the number of elements used in the fluid_system. + The indices of the last dimension correspond to the indices in + the active_species list of the fluid_system. + fs: Reference to a fluid_system. + shape: Tuple or list for the dimensions the fluid array. Can + only be used if composition argument is a dict. Otherwise + the dimensions are specified by the composition argument. + """ + if isinstance(composition, list): + composition = np.array(composition) + + if isinstance(composition, fluid): + new_composition: FloatArray = np.dot(composition.array_composition, composition.fs.array_species_elements) + if fs: + self.array_elemental_composition = _reorder_array(new_composition, composition.fs.elements, fs.elements) + else: + self.array_elemental_composition = new_composition + fs = composition.fs + elif isinstance(composition, dict) and fs is None: + fs = fluid_system(species(element_names=list(composition.keys()))) + else: + assert fs, 'fluid system must be specified if composition is not specified by a fluid' + + if isinstance(composition, dict): + missing_elements = [s for s in composition if s not in fs.elements] + if len(missing_elements): + raise Exception(f'Element {missing_elements[0]} is not part of the fluid system') + + self.array_elemental_composition = np.array([composition[s] if s in composition.keys() else 0 for s in fs.elements]) + + if shape is not None: + self.array_elemental_composition = self.array_elemental_composition * np.ones(list(shape) + [len(fs.species)]) + + elif isinstance(composition, np.ndarray): + assert shape is None, 'specify shape by the shape of the composition array.' + assert composition.shape[-1] == len(fs.elements), f'composition.shape[-1] ({composition.shape[-1]}) must be {len(fs.elements)}' + self.array_elemental_composition = composition + + self.shape: _Shape = self.array_elemental_composition.shape[:-1] + self.fs = fs + self.elements = fs.elements + + def get_elemental_composition(self) -> dict[str, float]: + """Get a dict of the molar amount of each element + + Returns: + Returns a dict of floats with the molar amount of each element in mol + """ + return {s: c for s, c in zip(self.fs.elements, self.array_elemental_composition)} + + def get_mass(self) -> FloatArray | float: + """Get absolute mass of elements + + Returns: + Mass of the fluid in kg + """ + return np.sum(self.array_elemental_composition * self.fs.array_atomic_mass, axis=-1, dtype=NDFloat) + + def __add__(self, other: 'fluid | elements') -> 'elements': + return _array_operation(self, other, np.add) + + def __sub__(self, other: 'fluid | elements') -> 'elements': + return _array_operation(self, other, np.subtract) + + def __truediv__(self, other: int | float | FloatArray) -> 'elements': + k = np.expand_dims(other, -1) if isinstance(other, np.ndarray) else other + ttes = self.array_elemental_composition / k + return self.__class__(self.array_elemental_composition / k + ttes, self.fs) + + def __mul__(self, other: int | float | FloatArray) -> 'elements': + k = np.expand_dims(other, -1) if isinstance(other, np.ndarray) else other + return self.__class__(self.array_elemental_composition * k, self.fs) + + def __rmul__(self, other: int | float | FloatArray) -> 'elements': + k = np.expand_dims(other, -1) if isinstance(other, np.ndarray) else other + return self.__class__(self.array_elemental_composition * k, self.fs) + + def __neg__(self) -> 'elements': + return self.__class__(-self.array_elemental_composition, self.fs) + + def __array__(self) -> FloatArray: + return self.array_elemental_composition + + def __getitem__(self, key: str | int | list[str] | list[int] | slice) -> FloatArray: + if isinstance(key, str): + assert key in self.fs.elements, f'Element {key} is not part of the fluid system' + return self.array_elemental_composition[..., self.fs.elements.index(key)] + elif isinstance(key, (slice, int)): + return self.array_elemental_composition[..., key] + else: + mset = set(self.fs.elements) | set(range(len(self.fs.elements))) + assert set(key) <= mset, f'Elements {", ".join([str(s) for s in key if s not in mset])} is/are not part of the fluid system' + return self.array_elemental_composition[..., [self.fs.elements.index(k) if isinstance(k, str) else k for k in key]] + + def __iter__(self) -> Iterator[dict[str, float]]: + return iter({s: c for s, c in zip(self.fs.elements, spa)} for spa in np.array(self.array_elemental_composition, ndmin=2)) + + def __repr__(self) -> str: + if len(self.array_elemental_composition.shape) == 1: + lines = [f'{s:16} {c:5.3e} mol' for s, c in zip(self.fs.elements, self.array_elemental_composition)] + return '\n'.join(lines) + else: + array_disp = self.array_elemental_composition.__repr__() + padding = int(array_disp.find('\n') / (len(self.fs.elements) + 1)) + return ('Elements:\n' + ' ' * int(padding / 2) + + ''.join([(' ' * (padding - len(s))) + s for s in self.fs.elements]) + + '\nMols:\n' + self.array_elemental_composition.__repr__()) + + +# def _combine_index(index1: list[str], index2: list[str]) -> list[str]: +# return list(set(index1) | set(index2)) + + +def _reorder_array(arr: FloatArray, old_index: list[str], new_index: list[str]) -> FloatArray: + """Reorder the last dimension of an array according to a provided list of species + names in the old oder and a list in the new order. + + Args: + arr: Array to be reordered + old_index: List of species names in the current order + new_index: List of species names in the new order + + Returns: + Array with the last dimension reordered + """ + ret_array = np.zeros([*arr.shape[:-1], len(new_index)]) + for i, k in enumerate(old_index): + ret_array[..., new_index.index(k)] = arr[..., i] + return ret_array + + +@overload +def _array_operation(self: elements, other: elements | fluid, func: Callable[[FloatArray, FloatArray], FloatArray]) -> elements: + pass + + +@overload +def _array_operation(self: fluid, other: _T, func: Callable[[FloatArray, FloatArray], FloatArray]) -> _T: + pass + + +@overload +def _array_operation(self: _T, other: fluid, func: Callable[[FloatArray, FloatArray], FloatArray]) -> _T: + pass + + +def _array_operation(self: elements | fluid, other: elements | fluid, func: Callable[[FloatArray, FloatArray], FloatArray]) -> elements | fluid: + """Perform an array operation on two fluid or elements objects. + The operation is provided by a Callable that takes two arguments. + + Args: + self: First fluid or elements object + other: Second fluid or elements object + func: Callable function to perform the operation + + Returns: + A new fluid or elements object with the result of the + """ + assert isinstance(other, elements) or isinstance(other, fluid) + if self.fs is other.fs: + if isinstance(self, elements) or isinstance(other, elements): + return elements(func(self.array_elemental_composition, other.array_elemental_composition), self.fs) + else: + return fluid(func(self.array_composition, other.array_composition), self.fs) + elif set(self.fs.species) >= set(other.fs.species): + if isinstance(self, elements) or isinstance(other, elements): + el_array = _reorder_array(other.array_elemental_composition, other.fs.elements, self.fs.elements) + return elements(func(self.array_elemental_composition, el_array), self.fs) + else: + el_array = _reorder_array(other.array_composition, other.fs.species, self.fs.species) + return fluid(func(self.array_composition, el_array), self.fs) + elif set(self.fs.species) < set(other.fs.species): + if isinstance(self, elements) or isinstance(other, elements): + el_array = _reorder_array(self.array_elemental_composition, self.fs.elements, other.fs.elements) + return elements(func(el_array, other.array_elemental_composition), other.fs) + else: + el_array = _reorder_array(self.array_composition, self.fs.species, other.fs.species) + return fluid(func(el_array, other.array_composition), other.fs) + else: + new_fs = fluid_system(sorted(list(set(self.fs.species) | set(other.fs.species)))) + if isinstance(self, elements) or isinstance(other, elements): + el_array1 = _reorder_array(self.array_elemental_composition, self.fs.elements, new_fs.elements) + el_array2 = _reorder_array(other.array_elemental_composition, other.fs.elements, new_fs.elements) + return elements(func(el_array1, el_array2), new_fs) + else: + el_array1 = _reorder_array(self.array_composition, self.fs.species, new_fs.species) + el_array2 = _reorder_array(other.array_composition, other.fs.species, new_fs.species) + return fluid(func(el_array1, el_array2), new_fs) + + +def stack(arrays: list[_T], axis: int = 0) -> _T: + """Stack a list of fluid or elements objects along a new axis + + Args: + arrays: List of arrays + axis: Axis to stack the fluid objects along + + Returns: + A new array object stacked along the new axis + """ + a0 = arrays[0] + assert all(a.fs == a0.fs for a in arrays), 'All objects must have the same fluid system' + assert axis <= len(a0.shape), f'Axis must be smaller or equal to len(shape) ({len(a0.shape)})' + return a0.__class__(np.stack( + [a.array_elemental_composition if isinstance(a, elements) else a.array_composition for a in arrays], + axis=axis), a0.fs) + + +def concat(arrays: list[_T], axis: int = 0) -> _T: + """Concatenate a list of fluid or elements objects along an existing axis + + Args: + arrays: List of arrays + axis: Axis to concatenate the fluid objects along + + Returns: + A new array object stacked along the specified axis + """ + a0 = arrays[0] + assert all(f.fs == a0.fs for f in arrays), 'All fluid objects must have the same fluid system' + assert axis < len(a0.shape), f'Axis must be smaller than shape len({a0.shape})' + return a0.__class__(np.concatenate( + [a.array_elemental_composition if isinstance(a, elements) else a.array_composition for a in arrays], + axis=axis), a0.fs) + + +def _equilibrium_gmin(fs: fluid_system, element_composition: FloatArray, t: float, p: float) -> FloatArray: + """Calculate the equilibrium composition of a fluid based on minimizing the Gibbs free energy""" + def element_balance(n: FloatArray, fs: fluid_system, ref: FloatArray) -> FloatArray: + return np.dot(n, fs.array_species_elements) - ref # type: ignore + + def gibbs_rt(n: FloatArray, grt: FloatArray, p_rel: float): # type: ignore + # Calculate G/(R*T) + return np.sum(n * (grt + np.log(p_rel * n / np.sum(n) + _epsy))) + + cons: dict[str, Any] = {'type': 'eq', 'fun': element_balance, 'args': [fs, element_composition]} + bnds = [(0, None) for _ in fs.species] + grt = fs.get_species_g_rt(t) + p_rel = p / p0 + + start_composition_array = np.ones_like(fs.species, dtype=float) + sol = np.array(minimize(gibbs_rt, start_composition_array, args=(grt, p_rel), method='SLSQP', + bounds=bnds, constraints=cons, options={'maxiter': 2000, 'ftol': 1e-12})['x'], dtype=NDFloat) # type: ignore + + return sol + + +def _equilibrium_eq(fs: fluid_system, element_composition: FloatArray, t: float, p: float) -> FloatArray: + """Calculate the equilibrium composition of a fluid based on equilibrium equations""" + el_max = np.max(element_composition) + element_norm = element_composition / el_max + + a = fs.array_stoichiometric_coefficients + a_sum = np.sum(a) + el_matrix = fs.array_species_elements.T + + # Log equilibrium constants for each reaction equation + b = -np.sum(fs.get_species_g_rt(t) * a, axis=1) + + # Pressure corrected log equilibrium constants + bp = b - np.sum(a * np.log(p / p0), axis=1) + + logn_start = np.ones(el_matrix.shape[1]) * 0.1 + + def residuals(logn: FloatArray): # type: ignore + n = np.exp(logn) + n_sum = np.sum(n) + + # Residuals from equilibrium equations: + eq_resid = np.dot(a, logn - np.log(n_sum)) - bp + + # Derivative: + j_eq = a - a_sum * n / n_sum + + # Residuals from elemental balance: + el_error = np.dot(el_matrix, n) - element_norm + ab_resid = np.log1p(el_error) + + # Derivative: + j_ab = el_matrix * n / np.expand_dims(el_error + 1, axis=1) + + return (np.hstack([eq_resid, ab_resid]), np.concatenate([j_eq, j_ab], axis=0)) + + ret = root(residuals, logn_start, jac=True, tol=1e-30) # type: ignore + n = np.exp(np.array(ret['x'], dtype=NDFloat)) + + return n * el_max + + +def equilibrium(f: fluid | elements, t: float | FloatArray, p: float = 1e5) -> fluid: + """Calculate the equilibrium composition of a fluid at a given temperature and pressure" + + Args: + f: Fluid or elements object + t: Temperature in Kelvin + p: Pressure in Pascal + + Returns: + A new fluid object with the equilibrium composition + """ + assert isinstance(f, (fluid, elements)), 'Argument f must be a fluid or elements' + m_shape: int = f.fs.array_stoichiometric_coefficients.shape[0] + if isinstance(f, fluid): + if not m_shape: + return f + else: + if not m_shape: + def linalg_lstsq(array_elemental_composition: FloatArray, matrix: FloatArray) -> Any: + # TODO: np.dot(np.linalg.pinv(a), b) is eqivalent to lstsq(a, b). + # the constant np.linalg.pinv(a) can be precomputed for each fs. + return np.dot(np.linalg.pinv(matrix), array_elemental_composition) + + print('-->', f.array_elemental_composition.shape, f.fs.array_species_elements.transpose().shape) + composition = np.apply_along_axis(linalg_lstsq, -1, f.array_elemental_composition, f.fs.array_species_elements.transpose()) + return fluid(composition, f.fs) + + assert np.min(f.array_elemental_composition) >= 0, 'Input element fractions must be 0 or positive' + if isinstance(t, np.ndarray): + assert f.shape == tuple(), 'Multidimensional temperature can currently only used for 0D fluids' + t_composition = np.zeros(t.shape + (f.fs.array_species_elements.shape[0],)) + for t_index in np.ndindex(t.shape): + t_composition[t_index] = _equilibrium_solver(f.fs, f.array_elemental_composition, t[t_index], p) + return fluid(t_composition, f.fs) + else: + composition = np.ones(f.shape + (len(f.fs.species),), dtype=float) + for index in np.ndindex(f.shape): + #print(composition.shape, index, _equilibrium(f.fs, f._element_composition[index], t, p)) + composition[index] = _equilibrium_solver(f.fs, f.array_elemental_composition[index], t, p) + return fluid(composition, f.fs) + + +def carbon_activity(f: fluid | elements, t: float, p: float) -> float: + """Calculate the activity of carbon in a fluid at a given temperature and pressure. + At a value of 1 the fluid is in equilibrium with solid graphite. At a value > 1 + additional carbon formation is thermodynamic favored. At a value < 1 a + depletion of solid carbon is favored. + + Args: + f: Fluid or elements object + t: Temperature in Kelvin + p: Pressure in Pascal + + Returns: + The activity of carbon in the fluid + """ + # Values for solid state carbon (graphite) from NIST-JANAF Tables + # https://janaf.nist.gov/pdf/JANAF-FourthEd-1998-Carbon.pdf + # https://janaf.nist.gov/pdf/JANAF-FourthEd-1998-1Vol1-Intro.pdf + # Polynomial is valid for T from 100 to 2500 K + pgef = np.array([-6.76113852E-02, 2.02187857E+00, -2.38664605E+01, + 1.43575462E+02, -4.51375503E+02, 6.06219665E+02]) + + # Gibbs free energy divided by RT for carbon + g_rtc = -np.sum(pgef * np.log(np.expand_dims(t, -1))**np.array([5, 4, 3, 2, 1, 0])) / R + + g_rt = f.fs.get_species_g_rt(t) + + x = equilibrium(f, t, p).array_fractions + + i_co = f.fs.species.index('CO') + i_co2 = f.fs.species.index('CO2') + i_h2 = f.fs.species.index('H2') + i_h2o = f.fs.species.index('H2O') + i_ch4 = f.fs.species.index('CH4') + + if min(x[i_co], x[i_co2]) > min([x[i_ch4], x[i_h2o], x[i_h2]]) and min(x[i_co], x[i_co2]) > 0: + # 2 CO -> CO2 + C(s) (Boudouard reaction) + lnalpha = (2 * g_rt[i_co] - (g_rt[i_co2] + g_rtc)) + np.log( + x[i_co]**2 / x[i_co2] * (p / p0)) + elif min([x[i_ch4], x[i_h2o], x[i_co]]) > 1E-4: + # CH4 + 2 CO -> 2 H2O + 3 C(s) + lnalpha = ((g_rt[i_ch4] + 2 * g_rt[i_co] - 3 * g_rtc - 2 * g_rt[i_h2o]) + np.log( + x[i_ch4] * x[i_co]**2 / x[i_h2o]**2 * (p / p0))) / 3 + elif min(x[i_h2], x[i_ch4]) > 0: + # if x[i_h2] or x[i_ch4] is small compared to the precision of the + # component concentrations the result can be inaccurate + # CH4 -> 2 H2 + C(s) + # CH4 + CO2 -> 2 H2 + 2 CO + # 2 H2O - O2 -> 2 H2 + lnalpha = (g_rt[i_ch4] - (2 * g_rt[i_h2] + g_rtc)) + np.log( + x[i_ch4] / x[i_h2]**2 / (p / p0)) + elif x[i_h2] == 0: + # equilibrium on carbon side + lnalpha = 10 + else: + # equilibrium on non-carbon side + lnalpha = -10 + + return exp(lnalpha) + + +_oxygen_data = fluid({'O2': 1}) + + +def oxygen_partial_pressure(f: fluid | elements, t: float, p: float) -> FloatArray | float: + def get_oxygen(x: FloatArray) -> float: + g_rt = f.fs.get_species_g_rt(t) + g_rt_o2 = _oxygen_data.fs.get_species_g_rt(t)[0] + + i_co = f.fs.species.index('CO') if 'C' in f.fs.elements else None + i_co2 = f.fs.species.index('CO2') if 'C' in f.fs.elements else None + i_o2 = f.fs.species.index('O2') if 'O2' in f.fs.species else None + i_h2o = f.fs.species.index('H2O') if 'H' in f.fs.elements else None + i_h2 = f.fs.species.index('H2') if 'H' in f.fs.elements else None + i_ch4 = f.fs.species.index('CH4') if 'CH4' in f.fs.species else None + + ox_ref_val = max([float(v) for v in (x[i_h2] * x[i_h2o], x[i_co2] * x[i_co], x[i_ch4]) if v.shape == tuple()] + [0]) + + # print([i_o2, x[i_o2], ox_ref_val]) + + if i_o2 is not None and x[i_o2] > ox_ref_val: + # print('o O2') + return float(x[i_o2] * p) + + elif i_ch4 is not None and x[i_ch4] > x[i_co2] * 100 and x[i_ch4] > x[i_h2o] * 100: + # print('o ch4') + # 2CH4 + O2 <--> 4H2 + 2CO + lnpo2 = 4 * g_rt[i_h2] + 2 * g_rt[i_co] - 2 * g_rt[i_ch4] - g_rt_o2 + np.log(x[i_h2]**4 * x[i_co]**2 / x[i_ch4]**2) - 2 * np.log(p / p0) + + elif (i_co is None and i_h2 is not None) or (i_h2 is not None and i_co is not None and (x[i_h2] * x[i_h2o] > x[i_co2] * x[i_co])): + # print('o h2o') + # 2H2 + O2 <--> 2H2O + lnpo2 = 2 * (g_rt[i_h2o] - g_rt[i_h2] + np.log(x[i_h2o] / x[i_h2])) - g_rt_o2 - np.log(p / p0) + + else: + assert i_co is not None + # print('o co2') + # 2CO + O2 <--> 2CO2 + lnpo2 = 2 * (g_rt[i_co2] - g_rt[i_co] + np.log(x[i_co2] / x[i_co])) - g_rt_o2 - np.log(p / p0) + + return exp(lnpo2) * p + + x = equilibrium(f, t, p).array_fractions + + if len(x.shape): + return np.apply_along_axis(get_oxygen, -1, x) + else: + return get_oxygen(x) + + +_equilibrium_solver = _equilibrium_eq diff --git a/src/gaspype/data/atomic_prop.yaml b/src/gaspype/data/atomic_prop.yaml new file mode 100644 index 0000000..275a3f7 --- /dev/null +++ b/src/gaspype/data/atomic_prop.yaml @@ -0,0 +1,90 @@ +atomic_weights: + data: + Ag: 107.8682 + Al: 26.9815384 + Ar: 39.95 + As: 74.921595 + Au: 196.96657 + B: 10.81 + Ba: 137.327 + Be: 9.0121831 + Bi: 208.9804 + Br: 79.904 + C: 12.011 + Ca: 40.078 + Cd: 112.414 + Ce: 140.116 + Cl: 35.45 + Co: 58.933194 + Cr: 51.9961 + Cs: 132.90545196 + Cu: 63.546 + Dy: 162.5 + Er: 167.259 + Eu: 151.964 + F: 18.998403163 + Fe: 55.845 + Ga: 69.723 + Gd: 157.25 + Ge: 72.63 + H: 1.008 + He: 4.002602 + Hf: 178.49 + Hg: 200.592 + Ho: 164.930328 + I: 126.90447 + In: 114.818 + Ir: 192.217 + K: 39.0983 + Kr: 83.798 + La: 138.90547 + Li: 6.94 + Lu: 174.9668 + Mg: 24.305 + Mn: 54.938043 + Mo: 95.95 + N: 14.007 + Na: 22.98976928 + Nb: 92.90637 + Nd: 144.242 + Ne: 20.1797 + Ni: 58.6934 + O: 15.999 + Os: 190.23 + P: 30.973761998 + Pa: 231.03588 + Pb: 207.2 + Pd: 106.42 + Pr: 140.90766 + Pt: 195.084 + Rb: 85.4678 + Re: 186.207 + Rh: 102.90549 + Ru: 101.07 + S: 32.06 + Sb: 121.76 + Sc: 44.955908 + Se: 78.971 + Si: 28.085 + Sm: 150.36 + Sn: 118.71 + Sr: 87.62 + Ta: 180.94788 + Tb: 158.925354 + Te: 127.6 + Th: 232.0377 + Ti: 47.867 + Tl: 204.38 + Tm: 168.934218 + U: 238.02891 + V: 50.9415 + W: 183.84 + Xe: 131.293 + Y: 88.90584 + Yb: 173.045 + Zn: 65.38 + Zr: 91.224 + note: Atomic weights values are used from CIAAW.when a single value is given. Available + online athttp://www.ciaaw.org/atomic-weights.htmWhen a range of values is given + in the CIAAW table, the "conventionalatomic weight" from the IUPAC Periodic Table + is used. Availableonline at https://iupac.org/wp-content/uploads/2018/12/IUPAC_Periodic_Table-01Dec18.pdf diff --git a/src/gaspype/data/therm_prop.yaml b/src/gaspype/data/therm_prop.yaml new file mode 100644 index 0000000..60c0774 --- /dev/null +++ b/src/gaspype/data/therm_prop.yaml @@ -0,0 +1,4503 @@ +species: + +- name: Ar + composition: {Ar: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] + - [20.10538475, -0.0599266107, 2.500069401, -3.99214116e-08, 1.20527214e-11, -1.819015576e-15, 1.078576636e-19, -744.993961, 4.37918011] + - [-995126508.0, 645888.726, -167.5894697, 0.02319933363, -1.721080911e-06, 6.53193846e-11, -9.740147729e-16, -5078300.34, 1465.298484] + note: Ref-Elm. Moore,1971. Gordon,1999. [g 3/98] + +- name: C + composition: {C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [649.503147, -0.964901086, 2.504675479, -1.281448025e-05, 1.980133654e-08, -1.606144025e-11, 5.314483411e-15, 85457.6311, 4.747924288] + - [-128913.6472, 171.9528572, 2.646044387, -0.000335306895, 1.74209274e-07, -2.902817829e-11, 1.642182385e-15, 84105.9785, 4.130047418] + - [443252801.0, -288601.8412, 77.3710832, -0.00971528189, 6.64959533e-07, -2.230078776e-11, 2.899388702e-16, 2355273.444, -640.512316] + note: Hf:Douglas,1955. Moore,1970b. Gordon,1999. [g 7/97] + +- name: CCl + composition: {C: 1, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [17070.70049, -14.63803497, 2.334108251, 0.00720209913, -1.034120045e-05, 7.2281067e-09, -1.985123755e-12, 51233.503, 12.00820386] + - [590050.763, -2075.31146, 6.88001723, -0.001294796228, 3.88313798e-07, -5.00698163e-11, 2.218229619e-15, 63589.2205, -16.10664472] + note: Hf:Kumaran,1997. Gurvich,1991 pt1 p106 pt2 p81. [g 8/99] + +- name: CCl2 + composition: {C: 1, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [75096.2315, -1034.728559, 8.06170454, 0.001487134213, -4.56481711e-06, 3.95488581e-09, -1.166197091e-12, 30524.09293, -17.39691692] + - [-6437455.17, 19584.13353, -16.04038625, 0.01238833906, -3.013367274e-06, 3.47346892e-10, -1.553272793e-14, -99612.4216, 155.6949315] + note: Hf:Kumaran,1997. Jacox,1994. Shin,1990. [g 8/99] + +- name: CCl3 + composition: {C: 1, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34144.7165, -554.796973, 6.84554439, 0.01242006495, -2.036896881e-05, 1.554979993e-08, -4.56894011e-12, 9388.56882, -7.143598465] + - [-542757.254, 680.902062, 9.04772362, 0.0001324277766, 6.30126304e-08, -2.6566392e-11, 2.105668053e-15, 386.621615, -15.28745849] + note: Hf:Hudgens,1991. TRC(12/93) tuv7270. [n12/93] + +- name: CCl4 + composition: {C: 1, Cl: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [109338.5626, -1861.731846, 14.49632467, 0.00394948516, -1.010805379e-05, 8.64551417e-09, -2.642368852e-12, -4948.00623, -51.8028475] + - [-304307.8255, -216.8170491, 13.16132386, -6.43112489e-05, 1.416482497e-08, -1.61934332e-12, 7.48397435e-17, -15123.2007, -39.968443] + note: Gurvich,1991 pt1 p111 pt2 p84. [tpis91] + +- name: CH + composition: {C: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [22205.90133, -340.541153, 5.53145229, -0.00579496426, 7.96955488e-06, -4.46591159e-09, 9.59633832e-13, 72407.8327, -9.10767305] + - [2060763.44, -5396.20666, 7.85629385, -0.000796590745, 1.764308305e-07, -1.976386267e-11, 5.03042951e-16, 106223.6592, -31.54757439] + - [-806836869.0, 457545.054, -98.4397508, 0.01235244098, -8.48560857e-07, 3.040410624e-11, -4.40031517e-16, -3595851.59, 895.347744] + note: Gurvich,1979 pt1 p37 pt2 p39. [tpis79] + +- name: CHCl + composition: {C: 1, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-269991.2334, 4351.19973, -22.75911813, 0.0755062176, -9.07199797e-05, 5.25697186e-08, -1.189769182e-11, 14168.6268, 152.0980812] + - [-954806.19, 2174.413794, 4.86764537, 0.000832164186, -1.536948638e-07, 1.529236537e-11, -6.59615936e-16, 18801.2181, 2.674761385] + note: Hf:TRC(12/93) w7270.Gurvich,1991. Jacox,1998. [g 9/99] + +- name: CHCl2 + composition: {C: 1, Cl: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [56385.5613, -656.245542, 6.06881802, 0.0097441226, -1.275310131e-05, 8.55238672e-09, -2.2315827e-12, 13304.47798, -4.533535456] + - [884939.371, -3526.96973, 11.86372153, -0.000500237612, 6.1338604e-08, -1.885433405e-12, -1.234221421e-16, 30711.36475, -40.88905858] + note: TRC(12/93) tuvw7270. [n12/93] + +- name: CHCl3 + composition: {C: 1, Cl: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [33953.3329, -304.7428785, 2.923672263, 0.02830547858, -3.71242469e-05, 2.551365915e-08, -6.98765955e-12, -12350.63157, 11.15556408] + - [613605.274, -3715.08717, 15.10777247, 0.0002362584336, 1.297140438e-07, -1.267494791e-11, 5.25902231e-16, 6203.31345, -59.92576539] + note: Gurvich,1991 pt1 p127 pt2 p98. [g 7/99] + +- name: CH2 + composition: {C: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [32189.2173, -287.7601815, 4.20358382, 0.00345540596, -6.74619334e-06, 7.65457164e-09, -2.870328419e-12, 47336.2471, -2.143628603] + - [2550418.031, -7971.62539, 12.28924487, -0.001699122922, 2.991728605e-07, -2.767007492e-11, 1.05134174e-15, 96422.1689, -60.9473991] + note: 'D0(H2C-H): Ruscic,1999. Bunker,1983. Jacox,1998. [g 4/02]' + +- name: CH2Cl + composition: {C: 1, Cl: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-31885.8563, 633.316321, -1.164065495, 0.0216058608, -2.545462163e-05, 1.693887757e-08, -4.6600786e-12, 10201.4254, 32.30835289] + - [1662438.334, -6441.12572, 13.59753722, -0.00114053681, 2.087760159e-07, -2.052347186e-11, 8.37577227e-16, 52129.0612, -61.48586271] + note: Hf:TRC(12/93) w7270. Gurvich,1991 pt1 p122. Jacox,1998. [g12/99] + +- name: CH2Cl2 + composition: {C: 1, Cl: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-25098.41179, 868.766738, -5.09466921, 0.0415004999, -5.19977215e-05, 3.44594426e-08, -9.27029252e-12, -16389.7884, 53.9689032] + - [1529279.337, -6976.95476, 16.94154931, -0.001265053995, 2.344766734e-07, -2.333227421e-11, 9.63283473e-16, 28063.18171, -79.4945351] + note: Gurvich,1991 pt1 p125 pt2 p97. [tpis91] + +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-28761.88806, 509.326866, 0.2002143949, 0.01363605829, -1.433989346e-05, 1.013556725e-08, -3.027331936e-12, 14082.71825, 20.22772791] + - [2760802.663, -9336.53117, 14.87729606, -0.001439429774, 2.444477951e-07, -2.224555778e-11, 8.39506576e-16, 74818.0948, -79.196824] + note: 'D0(H3C-H): Ruscic,1999. Jacox,1998. [g 4/02]' + +- name: CH3Cl + composition: {C: 1, Cl: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-98419.711, 1983.700841, -10.84512305, 0.0477798005, -5.51551626e-05, 3.50617614e-08, -9.23610396e-12, -19946.89506, 83.99658331] + - [2522463.305, -10301.15447, 18.82725852, -0.001872291294, 3.47337286e-07, -3.45888722e-11, 1.428941079e-15, 51114.1741, -100.6571389] + note: Gurvich,1991 pt1 p122 pt2 p95. [tpis91] + +- name: CH2OH + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-156007.6238, 2685.446279, -13.4202242, 0.0575713947, -7.28444999e-05, 4.83664886e-08, -1.293492601e-11, -15968.2041, 99.630337] + - [2250349.506, -8173.18606, 15.99639179, -0.000870413372, 6.06918395e-08, 4.40834946e-12, -5.7023095e-16, 46453.1343, -78.3515845] + note: Hydroxymethyl Radical. Johnson,1996. [g11/00] + +- name: CH3O + composition: {C: 1, H: 3, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [86571.1766, -663.168525, 2.257455672, 0.02266283789, -2.970566403e-05, 2.199341353e-08, -6.58804338e-12, 4174.10213, 8.1747779] + - [2101188.243, -8841.9688, 18.22645731, -0.001743485034, 3.34043427e-07, -3.43067316e-11, 1.473897771e-15, 53095.8206, -94.2250059] + note: Hf:Gurvich,1991 pt1 p67. Jacox,1998 p271. [g 7/00] + +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-176685.0998, 2786.18102, -12.0257785, 0.0391761929, -3.61905443e-05, 2.026853043e-08, -4.97670549e-12, -23313.1436, 89.0432275] + - [3730042.76, -13835.01485, 20.49107091, -0.001961974759, 4.72731304e-07, -3.72881469e-11, 1.623737207e-15, 75320.6691, -121.9124889] + note: Gurvich,1991 pt1 p44 pt2 p36. [g 8/99] + +- name: CH3OH + composition: {C: 1, H: 4, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-241664.2886, 4032.14719, -20.46415436, 0.0690369807, -7.59893269e-05, 4.59820836e-08, -1.158706744e-11, -44332.6117, 140.014219] + - [3411570.76, -13455.00201, 22.61407623, -0.002141029179, 3.73005054e-07, -3.49884639e-11, 1.366073444e-15, 56360.8156, -127.7814279] + note: Hf:TRC(6/87) w5030. Chen,1977. [g 7/00] + +- name: CH3OOH + composition: {C: 1, H: 4, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-149797.4156, 2656.222273, -13.77060625, 0.0658867383, -7.75180165e-05, 4.9688007e-08, -1.31436764e-11, -30584.14201, 103.169685] + - [3060740.61, -12829.59627, 25.41021168, -0.002394481095, 4.44342991e-07, -4.4166595e-11, 1.819673372e-15, 58374.9236, -138.7713096] + note: Methyl Hydroperoxide, CH3-O-O-H. Dorofeeva,2001. [srd 01] + +- name: CN + composition: {C: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [3949.14857, -139.1590572, 4.93083532, -0.00630467051, 1.256836472e-05, -9.8783005e-09, 2.843137221e-12, 52284.5538, -2.763115585] + - [-2228006.27, 5040.73339, -0.2121897722, 0.001354901134, 1.325929798e-07, -6.93700637e-11, 5.49495227e-15, 17844.96132, 32.82563919] + - [-179479811.8, 105434.6069, -17.2962417, 0.00219489553, -8.50893803e-08, 9.31869299e-13, 6.35813993e-18, -796259.412, 191.3139639] + note: 'Hf: Huang,1992. Gurvich,1979 pt1 p212 pt2 p210. [g 8/99]' + +- name: CNN + composition: {C: 1, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-73576.9236, 965.243866, -1.704121157, 0.02037239025, -2.183423906e-05, 1.176082777e-08, -2.551355221e-12, 70217.2983, 35.2815091] + - [-181714.8765, -672.986349, 7.85794834, -6.13688072e-05, -1.088178985e-08, 4.45665581e-12, -2.836496278e-16, 77234.8898, -19.66012324] + note: Gurvich,1991 pt1 p220 pt2 p208. Jacox,1994. [g12/99] + +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [14890.45326, -292.2285939, 5.72452717, -0.00817623503, 1.456903469e-05, -1.087746302e-08, 3.027941827e-12, -13031.31878, -7.85924135] + - [461919.725, -1944.704863, 5.91671418, -0.000566428283, 1.39881454e-07, -1.787680361e-11, 9.62093557e-16, -2466.261084, -13.87413108] + - [886866296.0, -750037.784, 249.5474979, -0.039563511, 3.29777208e-06, -1.318409933e-10, 1.998937948e-15, 5701421.13, -2060.704786] + note: Gurvich,1979 pt1 p25 pt2 p29. [tpis79] + +- name: COCl + composition: {C: 1, Cl: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [25131.7574, -596.918967, 8.32767135, -0.00705613259, 1.313150734e-05, -1.037059653e-08, 3.033665179e-12, -705.277032, -15.80716775] + - [344372.024, -1793.14347, 8.3927559, -0.000537476959, 9.11355571e-08, -3.111441728e-12, -2.040435218e-16, 6914.47015, -19.98919104] + note: Gurvich,1991 pt1 p118 pt2 p91. [tpis91] + +- name: COCl2 + composition: {C: 1, Cl: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [93193.2145, -1577.971273, 12.08353907, -0.00480901561, 7.68847732e-06, -5.8588412e-09, 1.687786559e-12, -20542.52334, -38.3476732] + - [-25458.81891, -1305.958516, 10.92922584, -0.000360121016, 7.78701765e-08, -8.79245203e-12, 4.02869661e-16, -22198.4734, -32.3330345] + note: Gurvich,1991 pt1 p119 pt2 p92. [tpis91] + +- name: COHCl + composition: {C: 1, Cl: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6332.94687, 81.2036559, 1.374648391, 0.01650970564, -1.692917241e-05, 9.68404683e-09, -2.37446939e-12, -21203.5658, 19.3837965] + - [831895.285, -4416.87084, 12.70661114, -0.000936140863, 1.855335611e-07, -1.958378539e-11, 8.51204683e-16, 4330.49644, -51.45071542] + note: Gurvich,1991 pt1 p134 pt2 p106. [tpis91] + +- name: COS + composition: {C: 1, O: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [85478.7643, -1319.464821, 9.73525724, -0.00687083096, 1.082331416e-05, -7.70559734e-09, 2.078570344e-12, -11916.57685, -29.91988593] + - [195909.8567, -1756.167688, 8.71043034, -0.000413942496, 1.015243648e-07, -1.159609663e-11, 5.69105386e-16, -8927.09669, -26.36328016] + note: Gurvich,1991 pt1 p211 pt2 p200. [g 5/01] + +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [49436.5054, -626.411601, 5.30172524, 0.002503813816, -2.127308728e-07, -7.68998878e-10, 2.849677801e-13, -45281.9846, -7.04827944] + - [117696.2419, -1788.791477, 8.29152319, -9.22315678e-05, 4.86367688e-09, -1.891053312e-12, 6.33003659e-16, -39083.5059, -26.52669281] + - [-1544423287.0, 1016847.056, -256.140523, 0.0336940108, -2.181184337e-06, 6.99142084e-11, -8.8423515e-16, -8043214.51, 2254.177493] + note: Gurvich,1991 pt1 p27 pt2 p24. [g 9/99] + +- name: COOH + composition: {C: 1, H: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-11283.80671, 377.517943, -0.599255041, 0.02181894272, -2.425918417e-05, 1.451245206e-08, -3.59623338e-12, -28410.42565, 29.34561769] + - [929318.873, -4483.03057, 12.42199567, -0.000746313964, 1.332996131e-07, -1.28271055e-11, 5.1379979e-16, -851.823268, -50.6806551] + note: Gurvich,1991 pt1 p60 pt2 p46. [tpis91] + +- name: CP + composition: {C: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45239.4011, 775.882814, -1.453947907, 0.01397713706, -1.624489706e-05, 9.51408388e-09, -2.210281109e-12, 57926.3467, 33.1164792] + - [-5449937.15, 16883.45926, -15.956922, 0.01136028761, -2.84654133e-06, 3.37936404e-10, -1.554457397e-14, -45545.1774, 145.1324059] + note: Gurvich,1991 pt1 p231 pt2 p219. [tpis91] + +- name: CS + composition: {C: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-49248.4412, 816.69681, -1.542998408, 0.01380324735, -1.574407905e-05, 9.16971493e-09, -2.169700595e-12, 28651.82876, 33.08541327] + - [-971957.476, 2339.201284, 1.709390402, 0.001577178949, -4.14633591e-07, 4.50475708e-11, -5.94545773e-16, 16810.20727, 18.7404822] + note: Hf:Prinslow,1991. Gurvich,1991 pt1 p206 pt2 p198. [g11/01] + +- name: CS2 + composition: {C: 1, S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [16135.60482, -464.948147, 6.29793879, 0.001888896706, 3.031927747e-07, -1.737645373e-09, 7.79398939e-13, 14777.61119, -9.30338213] + - [-1390419.724, 3354.9755, 3.019247723, 0.002876437543, -9.07681272e-07, 1.374091042e-10, -6.99957557e-15, -10138.98046, 15.65113703] + note: Gurvich,1991 pt1 p209 pt2 p199. [g 6/95] + +- name: C2 + composition: {C: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [555963.451, -9980.12644, 66.8162037, -0.1743432724, 0.0002448523051, -1.70346758e-07, 4.68452773e-11, 144586.9634, -344.82297] + - [-968926.793, 3561.09299, -0.506413893, 0.002945154879, -7.13944119e-07, 8.67065725e-11, -4.07690681e-15, 76817.9683, 33.3998524] + - [6315145.92, 13654.20661, -3.99690367, 0.001937561376, -1.58444658e-07, 5.52086166e-12, -7.25373534e-17, 9387.02499, 66.1432992] + note: Gurvich,1991 pt1 p9 pt2 p8. [tpis91] + +- name: C2Cl + composition: {C: 2, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [47258.8941, -898.022361, 9.01687715, -0.00633378283, 1.08706005e-05, -8.08906892e-09, 2.248275223e-12, 67022.157, -23.54893403] + - [213736.8408, -1630.519518, 8.62349025, -0.000425351786, 9.04001864e-08, -1.007541495e-11, 4.57076475e-16, 71710.9328, -24.13014598] + note: Gurvich,1991 pt1 p112 pt2 p85. [tpis91] + +- name: C2Cl2 + composition: {C: 2, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38711.6873, -933.687021, 11.19377832, -0.00374628738, 6.77047135e-06, -4.91038745e-09, 1.299068486e-12, 29481.53174, -33.1072353] + - [296199.539, -2044.290845, 11.87529729, -0.000511503134, 1.072666588e-07, -1.183417569e-11, 5.32653048e-16, 36368.025, -40.0082605] + note: Hf:Manion,2002. Gurvich,1991 pt1 p114 pt2 p86. [g 5/02] + +- name: C2Cl3 + composition: {C: 2, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [46750.1604, -885.101964, 9.03227055, 0.01242122796, -1.554614347e-05, 9.51388712e-09, -2.341473263e-12, 24958.63399, -17.79070154] + - [-220402.8219, -1072.926248, 13.78367377, -0.0003093322915, 6.77752895e-08, -7.72730182e-12, 3.56669022e-16, 24310.20015, -43.42161815] + note: Gurvich,1991 pt1 p114 pt2 p87. [tpis91] + +- name: C2Cl4 + composition: {C: 2, Cl: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [37462.575, -848.177439, 10.09156041, 0.01845463807, -2.390899731e-05, 1.514828471e-08, -3.84111995e-12, -1598.289063, -23.68079134] + - [-300128.9625, -1132.413909, 16.83073063, -0.000328882017, 7.2209754e-08, -8.24541776e-12, 3.81015471e-16, -2292.758158, -59.8016442] + note: Hf:Manion,2002. Gurvich,1991 pt1 p115 pt2 p88. [g 5/02] + +- name: C2Cl6 + composition: {C: 2, Cl: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [159345.1902, -2606.697262, 20.28011918, 0.01769364625, -3.133104894e-05, 2.389395021e-08, -6.89303766e-12, -9038.00704, -79.5307301] + - [-557735.194, -497.657679, 22.37042798, -0.0001477797229, 3.25764146e-08, -3.72721807e-12, 1.723860648e-16, -23352.17699, -83.8173691] + note: Hf:Manion,2002. Gurvich,1991 pt1 p117 pt2 p90. [g 5/02] + +- name: C2H + composition: {C: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [13436.69487, -506.797072, 7.77210741, -0.00651233982, 1.030117855e-05, -5.88014767e-09, 1.226901861e-12, 68922.6999, -18.71881626] + - [3922334.57, -12047.51703, 17.5617292, -0.00365544294, 6.98768543e-07, -6.82516201e-11, 2.719262793e-15, 143326.6627, -95.6163438] + note: Ervin, 1990. Jacox,1998. Peric,1990. Kanamori,1988. [g 6/01] + +- name: C2HCl + composition: {C: 2, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [132978.4931, -2174.542005, 14.97980787, -0.012903432, 1.602596399e-05, -9.15204743e-09, 2.021222995e-12, 36048.0126, -59.5823675] + - [1152149.855, -4461.20435, 12.81367818, -0.000679739746, 1.151395389e-07, -1.046657798e-11, 3.94993917e-16, 52339.55, -53.206617] + note: Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p99. [g 5/02] + +- name: C2HCl3 + composition: {C: 2, Cl: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [39592.3306, -517.875604, 5.15503016, 0.02816922101, -3.62474115e-05, 2.392073843e-08, -6.3624007e-12, -1534.34508, 1.209377115] + - [604929.824, -4237.00319, 18.46274582, -0.000813724326, 1.551223511e-07, -1.584645594e-11, 6.70100654e-16, 18482.92676, -76.9837525] + note: Hf:Manion,2002. Gurvich,1991 pt1 p134 pt2 p105. [g 5/02] + +- name: C2H2,acetylene + composition: {C: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [159811.2089, -2216.644118, 12.65707813, -0.00797965108, 8.05499275e-06, -2.433307673e-09, -7.52923318e-14, 37126.1906, -52.443389] + - [1713847.41, -5929.10666, 12.36127943, 0.0001314186993, -1.362764431e-07, 2.712655786e-11, -1.302066204e-15, 62665.7897, -58.1896059] + note: Hf:TRC(10/93) w-3040. Gurvich,1991 pt1 p47 pt2 p39. [g 1/91] + +- name: C2H2,vinylidene + composition: {C: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-14660.42239, 278.9475593, 1.276229776, 0.01395015463, -1.475702649e-05, 9.47629811e-09, -2.567602217e-12, 47361.1018, 16.58225704] + - [1940838.725, -6892.71815, 13.39582494, -0.000936896867, 1.470804368e-07, -1.220040365e-11, 4.12239166e-16, 91071.1293, -63.3750293] + note: Chen,1989. Osamura,1981. [g 5/01] + +- name: C2H2Cl2 + composition: {C: 2, Cl: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-12037.24514, 462.903119, -1.318184584, 0.039304496, -4.85152902e-05, 3.17841146e-08, -8.47693841e-12, -3251.80686, 34.89218118] + - [1561121.185, -7358.09635, 20.11869185, -0.001310978834, 2.411885716e-07, -2.38416674e-11, 9.78541575e-16, 41222.009, -95.50252712] + note: Gurvich,1991 pt1 p130 pt2 p101. 1,1 cis & trans in equil. [tpis91] + +- name: CH2CO,ketene + composition: {C: 2, H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [35495.9809, -406.306283, 3.71892192, 0.01583501817, -1.726195691e-05, 1.157376959e-08, -3.30584263e-12, -5209.99258, 3.83960422] + - [2013564.915, -8200.88746, 17.59694074, -0.001464544521, 2.695886969e-07, -2.66567484e-11, 1.094204522e-15, 41777.7688, -87.2580358] + note: 'D0(H2C=CO): Ruscic,1999. Duncan,1987. [g 4/02]' + +- name: O(CH)2O + composition: {C: 2, H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-229245.9698, 3724.09805, -18.93769993, 0.0751174414, -8.08385542e-05, 4.35823319e-08, -9.36453933e-12, -44544.8601, 132.702876] + - [267806.3593, -4436.61748, 17.81696797, -0.000709717378, 1.272621878e-07, -1.237226678e-11, 5.02505752e-16, -4479.60828, -81.5670064] + note: Glyoxal. Dorofeeva,2001. Hubner,1997. Zeleznik,2002. [g 3/02] + +- name: HO(CO)2OH + composition: {C: 2, H: 2, O: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [30725.13274, -391.617469, 3.17838864, 0.0374128975, -4.00975396e-05, 2.288662646e-08, -5.38677155e-12, -87979.4255, 9.75109137] + - [1805560.696, -9240.33315, 26.25742604, -0.001418458557, 2.526840574e-07, -2.521005198e-11, 1.040036111e-15, -37542.8646, -132.6879788] + note: Oxalic Acid, HO-CO-CO-OH. Dorofeeva,2001. [srd 01] + +- name: C2H3,vinyl + composition: {C: 2, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-33478.9687, 1064.104103, -6.40385706, 0.0393451548, -4.76004609e-05, 3.17007135e-08, -8.63340643e-12, 30391.22649, 58.0922618] + - [2718080.093, -10309.56829, 18.36579807, -0.001580131153, 2.680594939e-07, -2.439003999e-11, 9.20909639e-16, 97650.5559, -97.6008686] + note: Radical. Ervin,1990. [g 7/01] + +- name: C2H3Cl + composition: {C: 2, Cl: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-16888.9613, 854.510555, -6.51496811, 0.0494468209, -6.11775691e-05, 4.06729403e-08, -1.101392662e-11, -2069.321797, 59.2843553] + - [2456178.566, -10474.5272, 21.78736544, -0.001816893523, 3.29637403e-07, -3.21440071e-11, 1.302256512e-15, 63462.3129, -114.9890773] + note: Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p100. [g 5/02] + +- name: CH2Cl-COOH + composition: {C: 2, Cl: 1, H: 3, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-112250.6431, 2168.288546, -12.27791221, 0.0751438806, -9.08315849e-05, 5.81236398e-08, -1.51824744e-11, -63143.145, 96.9438971] + - [2472881.709, -11522.75613, 27.66275288, -0.00188642952, 3.36177259e-07, -3.23126806e-11, 1.273273865e-15, 13703.848, -144.3191119] + note: Chloroacetic Acid. Dorofeeva,2001. [srd 01] + +- name: CH3CN + composition: {C: 2, H: 3, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-99659.8838, 1739.278534, -7.89842082, 0.0429489432, -4.49997388e-05, 2.717105086e-08, -7.02611759e-12, -1461.161333, 68.52508274] + - [2923231.393, -12337.92258, 23.24477222, -0.002411565845, 4.62215717e-07, -4.74060124e-11, 2.010639467e-15, 80585.6555, -129.2249102] + note: Acetonitrile. TRC(6/93) w9270. Koga,1984. Pavone,1990. [g 9/00] + +- name: CH3CO,acetyl + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-71938.9413, 1464.465167, -6.63227613, 0.0410846838, -4.22625664e-05, 2.485766819e-08, -6.29255848e-12, -9309.37081, 64.2289762] + - [2485388.15, -11207.14204, 22.77525438, -0.00231426055, 4.53618917e-07, -4.74263555e-11, 2.044663903e-15, 63800.8841, -121.5350925] + note: Radical. Hf:Niiranen,1992. Nimlos,1989. [g 6/96] + +- name: C2H4 + composition: {C: 2, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-116360.5836, 2554.85151, -16.09746428, 0.0662577932, -7.88508186e-05, 5.12522482e-08, -1.370340031e-11, -6176.19107, 109.3338343] + - [3408763.67, -13748.47903, 23.65898074, -0.002423804419, 4.43139566e-07, -4.35268339e-11, 1.775410633e-15, 88204.2938, -137.1278108] + note: TRC(4/88) w2600. Chao,1975. Knippers,1985. [g 1/00] + +- name: C2H4O,ethylen-o + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-172823.3345, 3816.6788, -26.29851977, 0.1014103162, -0.0001240578373, 8.03404035e-08, -2.120942544e-11, -24375.19333, 165.4885056] + - [3151809.957, -14236.46316, 27.08080476, -0.002606238456, 4.85389193e-07, -4.85214476e-11, 2.011778721e-15, 76625.6144, -156.3952401] + note: Ethylene Oxide. Shimanouchi,1972. Chase,1998 9/65. [g 8/88] + +- name: CH3CHO,ethanal + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-137390.4369, 2559.937679, -13.40470172, 0.0592212862, -6.24000605e-05, 3.70332441e-08, -9.34269741e-12, -33187.3131, 100.7417652] + - [3321176.59, -14497.19957, 27.08421279, -0.002879320054, 5.55630992e-07, -5.73267488e-11, 2.443965239e-15, 65077.5564, -153.6236027] + note: Hf:TRC (6/78) w5300. Chao,1986. [g 8/88] + +- name: CH3COOH + composition: {C: 2, H: 4, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-32191.9198, 1196.329795, -8.70582402, 0.0569625759, -5.75788716e-05, 3.35211522e-08, -8.61443823e-12, -58401.1287, 72.8241392] + - [2103514.223, -14678.22192, 33.8280283, -0.00569485868, 1.343221353e-06, -1.606041158e-10, 7.65279425e-15, 29242.28407, -193.527885] + note: Acetic Acid. Chao,1978. [g 6/00] + +- name: OHCH2COOH + composition: {C: 2, H: 4, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-313897.858, 5693.06877, -36.8516029, 0.1563502811, -0.0002039487993, 1.340232412e-07, -3.50913026e-11, -98016.4009, 226.9492355] + - [1946628.253, -9804.0202, 28.44111243, -0.000787640475, 6.41627595e-08, 1.069321262e-12, -3.23717828e-16, -16946.5047, -147.4109363] + note: Glycolic Acid. Dorofeeva,2001. [srd 01] + +- name: C2H5 + composition: {C: 2, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-141131.2551, 2714.285088, -15.34977725, 0.0645167258, -7.25914396e-05, 4.59911601e-08, -1.218367535e-11, 598.141884, 109.096652] + - [4169220.4, -16629.82142, 27.95442134, -0.003051715761, 5.68516004e-07, -5.6828636e-11, 2.355648561e-15, 113701.0087, -163.9357995] + note: Chen,1990. [g 7/00] + +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-186204.4161, 3406.19186, -19.51705092, 0.0756583559, -8.20417322e-05, 5.0611358e-08, -1.319281992e-11, -27029.3289, 129.8140496] + - [5025782.13, -20330.22397, 33.2255293, -0.00383670341, 7.23840586e-07, -7.3191825e-11, 3.065468699e-15, 111596.395, -203.9410584] + note: Ethane. Pamidimukkala,1982. [g 7/00] + +- name: CH3N2CH3 + composition: {C: 2, H: 6, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-373849.232, 5880.45313, -29.86398524, 0.1087380861, -0.0001167950177, 6.91689489e-08, -1.719950055e-11, -11899.84084, 194.8246321] + - [4993357.09, -21609.96161, 39.6444992, -0.00419645011, 8.02336198e-07, -8.21226002e-11, 3.47723744e-15, 144996.261, -237.2109745] + note: Azomethane. Pamidumukkala,1982. [g 8/88] + +- name: C2H5OH + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-234279.1392, 4479.18055, -27.44817302, 0.1088679162, -0.0001305309334, 8.4373464e-08, -2.234559017e-11, -50222.29, 176.4829211] + - [4694817.65, -19297.98213, 34.4758404, -0.00323616598, 5.78494772e-07, -5.56460027e-11, 2.2262264e-15, 86016.2271, -203.4801732] + note: Hf:TRC(6/87) w5030. Chao,1986. [g 8/88] + +- name: CH3OCH3 + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-269310.3242, 4300.70971, -21.52788028, 0.0813183339, -8.29567132e-05, 4.80191151e-08, -1.188699808e-11, -44102.3709, 146.7666934] + - [4933577.19, -20830.94065, 36.2905061, -0.00410835164, 7.90322031e-07, -8.13143563e-11, 3.45816611e-15, 101330.1012, -218.5447466] + note: Dimethyl ether. Hf:TRC(6/91) w6040. Chao,1986. [g 7/00] + +- name: CH3O2CH3 + composition: {C: 2, H: 6, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-228578.4757, 3820.14257, -19.76647823, 0.0884074386, -9.64128456e-05, 5.90720083e-08, -1.526491225e-11, -34920.1696, 138.6769151] + - [5316368.47, -22212.67874, 40.3433509, -0.00461274809, 8.7929872e-07, -9.06822119e-11, 3.86566489e-15, 116159.6028, -239.5296055] + note: Dimethyl peroxide, CH3-O-O-CH3. Dorofeeva,2001. [srd 01] + +- name: CCN + composition: {C: 2, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-16962.81385, 98.3789163, 3.81266294, 0.00534689423, -2.473598508e-06, -3.73056422e-10, 4.48175686e-13, 94800.7257, 5.553165572] + - [79486.7489, -1344.786906, 8.30998646, -0.0002220105361, 1.753683113e-08, 2.545998719e-12, -2.645649117e-16, 102318.7495, -22.5979394] + note: Hf:Gurvich,1991 pt1 p222. Jacox,1998 p173. [g 7/00] + +- name: CNC + composition: {C: 2, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-70751.9271, 1007.523898, -1.576789967, 0.02052532634, -2.278935009e-05, 1.283362343e-08, -2.933174091e-12, 76133.2485, 34.87094132] + - [-90313.1356, -831.32365, 8.11473595, -0.0002447691991, 5.39750877e-08, -6.18398486e-12, 2.865172411e-16, 84518.336, -21.02937255] + note: CNC radical. Gurvich,1991 pt1 p221 pt2 p209. [tpis91] + +- name: OCCN + composition: {C: 2, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [24288.01128, -552.586449, 8.58783809, -0.00337938757, 1.119841795e-05, -1.008408053e-08, 3.086448751e-12, 25996.20066, -16.59592428] + - [935909.568, -4441.07334, 13.68958451, -0.001647526929, 3.81986352e-07, -3.94514858e-11, 1.509592679e-15, 49512.1691, -54.1708359] + note: Cyanooxomethyl radical. Dorofeeva,2001. [srd 01] + +- name: C2N2 + composition: {C: 2, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [108240.4484, -1928.137871, 15.53891898, -0.01821159329, 2.77884084e-05, -1.899434373e-08, 4.94967772e-12, 44490.9759, -60.90964741] + - [793442.372, -3997.37627, 13.1449743, -0.0008747782, 2.059156733e-07, -2.200469389e-11, 9.97448577e-16, 58636.323, -54.73201251] + note: Gurvich,1979 pt1 p195 pt2 p220. [tpis79] + +- name: C2O + composition: {C: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3959.92942, -111.7516348, 4.59396006, 0.00371060202, -7.01476018e-07, -1.371129839e-09, 7.123854e-13, 34101.0974, 0.46228056] + - [-634805.659, 1184.133091, 4.87917334, 0.001757538773, -3.95755227e-07, 3.98917994e-11, -1.546043135e-15, 24898.03938, 0.980904059] + note: Hf:Gurvich,1991 pt1 p31. Jacox,1998. [g 8/00] + +- name: C2S2 + composition: {C: 2, S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [41925.4475, -977.656232, 10.85003376, -0.00442340789, 1.067980519e-05, -8.7811481e-09, 2.538862361e-12, 47895.905, -30.97681854] + - [862990.879, -4325.41374, 14.60010162, -0.001460638433, 2.778253364e-07, -2.755649209e-11, 1.105350739e-15, 68397.4875, -59.86379853] + note: TRC(6/01) p8150, tuvw-8150. [n 6/01] + +- name: C3 + composition: {C: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-43546.1448, 666.018322, 1.451033157, 0.00743451312, -3.81015299e-06, -2.336961396e-11, 4.40705453e-13, 96351.702, 20.25173297] + - [4508098.93, -14610.33761, 22.81974644, -0.00854434061, 2.146069341e-06, -2.103867761e-10, 6.35158906e-15, 191197.6065, -127.1869723] + - [153958985.9, -208905.7498, 76.8111121, -0.00893905619, 5.59403324e-07, -1.743774353e-11, 2.181541208e-16, 1650801.763, -608.169332] + note: Gurvich,1979 pt2 p23. [tpis79] + +- name: C3H3,1-propynl + composition: {C: 3, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-65058.5935, 1350.858921, -5.82543393, 0.0375661048, -3.73490334e-05, 2.117676603e-08, -5.13911325e-12, 46565.1053, 57.8147755] + - [4550654.87, -16405.74172, 27.12605991, -0.00447460038, 1.037712415e-06, -1.250211369e-10, 6.02658205e-15, 153408.7662, -156.5931809] + note: TRC(4/98) tuvw3140. [n 4/98] + +- name: C3H3,2-propynl + composition: {C: 3, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [61885.7832, -890.957867, 6.34755882, 0.01633173115, -1.949975695e-05, 1.417349778e-08, -4.19986632e-12, 42717.8583, -12.31400729] + - [2989723.833, -11189.54446, 22.22225052, -0.002068106902, 4.12188364e-07, -4.43898059e-11, 1.970824701e-15, 106187.8289, -118.6744583] + note: TRC(4/98) tuvw3140. [n 4/98] + +- name: C3H4,allene + composition: {C: 3, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-16451.55745, 962.945781, -7.53232668, 0.0551821911, -6.73358512e-05, 4.53270905e-08, -1.251837614e-11, 17724.94269, 61.5196976] + - [3479355.1, -14304.12453, 27.02534756, -0.002557412369, 4.70664675e-07, -4.65168807e-11, 1.908219044e-15, 107231.2354, -154.8846158] + note: TRC(4/84) w2750. Shimanouchi,1972 p115. Butcher,1973a. [g 2/00] + +- name: C3H4,propyne + composition: {C: 3, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-35638.844, 832.81391, -4.07375944, 0.0411392961, -4.47044495e-05, 2.847458197e-08, -7.69529824e-12, 17102.06236, 45.1672095] + - [3710441.42, -14891.45507, 27.32397127, -0.00264526477, 4.85830035e-07, -4.79412848e-11, 1.964338121e-15, 110489.8462, -156.7992462] + note: Hf:TRC(10/93) w3040. Trambarulo,1950. Shimanouchi,1972. [g 1/00] + +- name: C3H4,cyclo- + composition: {C: 3, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-19695.20627, 1505.379338, -14.18206573, 0.0764263296, -9.76558366e-05, 6.61200382e-08, -1.811251145e-11, 26256.31782, 96.0463189] + - [3168399.58, -13710.44699, 26.64303646, -0.00242040805, 4.42799413e-07, -4.3518202e-11, 1.775948955e-15, 113368.3702, -152.2619086] + note: Dorofeeva,1986. [g 5/90] + +- name: C3H5,allyl + composition: {C: 3, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-43159.9614, 1441.600907, -11.97014426, 0.0731979646, -9.06635785e-05, 6.07705945e-08, -1.658826363e-11, 12321.5746, 85.6317324] + - [4094570.59, -16766.76186, 31.23006342, -0.002885449982, 5.21134354e-07, -5.05828422e-11, 2.039932554e-15, 118572.0481, -182.3070197] + note: Radical. Burcat,2001 p58. [g 3/01] + +- name: C3H6,propylene + composition: {C: 3, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-191246.2174, 3542.07424, -21.14878626, 0.0890148479, -0.0001001429154, 6.26795939e-08, -1.637870781e-11, -15299.61824, 140.7641382] + - [5017620.34, -20860.84035, 36.4415634, -0.00388119117, 7.27867719e-07, -7.3212045e-11, 3.052176369e-15, 126124.5355, -219.5715757] + note: Hf:TRC(4/88) w2600. Chao,1975. [g 2/00] + +- name: C3H6,cyclo- + composition: {C: 3, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-156578.777, 4111.12987, -32.3344746, 0.1306337881, -0.0001645563833, 1.095708326e-07, -2.956394783e-11, -12452.71686, 193.1559109] + - [4785000.67, -20421.18175, 36.3149578, -0.00356131944, 6.47624124e-07, -6.3284301e-11, 2.568705857e-15, 126827.4126, -222.3729099] + note: Dorofeeva,1986. Butcher,1973b. [g 1/00] + +- name: C3H6O,propylox + composition: {C: 3, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-229280.8804, 4495.75054, -29.41117945, 0.1213113827, -0.0001440060464, 9.20205175e-08, -2.416278343e-11, -33176.9721, 184.6878218] + - [4789729.99, -21068.95971, 39.5464773, -0.00391092998, 7.32553151e-07, -7.35708597e-11, 3.0606185e-15, 112034.454, -237.2004192] + note: TRC(6/84) w6150. Swalen,1957. Oetting,1964. Villarreal,1975. [g 6/01] + +- name: C3H6O,acetone + composition: {C: 3, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-227780.2525, 4215.28001, -24.15785316, 0.0990748332, -0.0001084940903, 6.58335596e-08, -1.676046146e-11, -47262.4394, 160.7926432] + - [5001601.92, -21701.55542, 39.6449399, -0.00417994505, 7.96242953e-07, -8.12255805e-11, 3.42878096e-15, 101514.5028, -236.8533477] + note: Chao,1986. Chao,1976. [g 6/97] + +- name: C3H6O,propanal + composition: {C: 3, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-265578.1702, 4250.64045, -21.09249262, 0.0919425612, -0.0001004653044, 6.13331482e-08, -1.576298535e-11, -44503.7105, 145.6678605] + - [4830933.49, -20754.51152, 39.2485518, -0.004095514, 7.88169216e-07, -8.10768408e-11, 3.43710543e-15, 99449.3788, -231.6690627] + note: Hf:TRC(6/78) w5300. Chao,1986. Frankiss,1974. [g 1/02] + +- name: C3H7,n-propyl + composition: {C: 3, H: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-189533.7073, 3949.51726, -26.06216089, 0.1121920441, -0.0001365292213, 9.02366272e-08, -2.44105699e-11, -7227.87744, 167.3705556] + - [5646512.94, -22910.87136, 39.8727518, -0.00410623287, 7.56255777e-07, -7.47826302e-11, 3.068983677e-15, 148300.6853, -240.378119] + note: Radical. Tsang,1985. [g 7/01] + +- name: C3H7,i-propyl + composition: {C: 3, H: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-295206.3445, 5294.4323, -31.05287013, 0.1143871563, -0.0001291752393, 8.05784376e-08, -2.093908432e-11, -14768.15514, 198.808236] + - [5807002.52, -24112.19997, 40.852884, -0.00451785133, 8.49942717e-07, -8.57351434e-11, 3.58338396e-15, 154650.405, -248.7098372] + note: Radical. Tsang,1985. [g 9/85] + +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-243314.4337, 4656.27081, -29.39466091, 0.1188952745, -0.0001376308269, 8.81482391e-08, -2.342987994e-11, -35403.3527, 184.1749277] + - [6420731.68, -26597.91134, 45.3435684, -0.00502066392, 9.47121694e-07, -9.57540523e-11, 4.00967288e-15, 145558.2459, -281.8374734] + note: Hf:TRC(10/85) w1350. Chao,1973. [g 2/00] + +- name: C3H8O,1propanol + composition: {C: 3, H: 8, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-261697.3337, 5192.37666, -32.9648116, 0.1354568128, -0.0001593156164, 1.01949816e-07, -2.688552974e-11, -56128.5435, 208.5024431] + - [6308672.12, -26422.10376, 47.1511259, -0.00464251193, 8.59346536e-07, -8.68209182e-11, 3.64222401e-15, 125500.3155, -285.9463804] + note: Hf:TRC(6/87) w5030. Chao,1986. [g 2/00] + +- name: C3H8O,2propanol + composition: {C: 3, H: 8, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-338651.024, 6106.048, -37.9141804, 0.1530494531, -0.0001864354461, 1.213257738e-07, -3.22043349e-11, -62799.5935, 233.432261] + - [6001074.75, -25058.7683, 46.2209612, -0.00427246631, 7.69367877e-07, -7.45058484e-11, 2.998959935e-15, 114851.8732, -279.6132222] + note: Hf:TRC(6/87) w5030. Chao,1986. [g 2/00] + +- name: CNCOCN + composition: {C: 3, N: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [113105.2007, -1978.834859, 16.26886148, -0.00833080179, 1.884126795e-05, -1.530681099e-08, 4.41812473e-12, 36802.6169, -59.6332711] + - [700050.839, -5085.99853, 19.46753161, -0.001302851179, 2.7535969e-07, -3.056286034e-11, 1.382138451e-15, 55393.366, -86.275486] + note: Oxopropanedinitrile, NC-CO-CN. Dorofeeva,2001. [srd 01] + +- name: C3OS + composition: {C: 3, O: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [117339.6837, -2154.246274, 17.39096818, -0.01606951508, 2.815913738e-05, -2.144517776e-08, 6.11788396e-12, 26909.75728, -67.15503804] + - [465096.409, -3653.5831, 15.89374854, -0.000727443168, 1.507932631e-07, -1.25097518e-11, 2.879103391e-16, 36642.2165, -65.09079314] + note: TRC(6/01) p8150, tuvw-8150. [n 6/01] + +- name: C3O2 + composition: {C: 3, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [157987.3382, -2529.493506, 18.01761578, -0.01786032042, 2.978671986e-05, -2.182900022e-08, 6.01379722e-12, -1121.054014, -72.7772117] + - [696869.989, -4624.73319, 16.63905725, -0.001175486554, 2.478106444e-07, -2.745165984e-11, 1.239566766e-15, 12525.80069, -72.7596878] + note: Hf:Chase,1998 p690 6/68. Shimanouchi,1977 p1083. [g 7/88] + +- name: C3S2 + composition: {C: 3, S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [93283.0859, -1860.679192, 16.13667767, -0.01172634768, 2.228897169e-05, -1.808702234e-08, 5.42182853e-12, 56072.6474, -60.32261795] + - [271821.2835, -2941.949284, 15.59075626, -0.000809396574, 1.739434e-07, -1.932034262e-11, 8.57033998e-16, 62746.7255, -62.07028885] + note: TRC(6/01) p8150, tuvw-8150. [n 6/01] + +- name: C4 + composition: {C: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [39037.805, -894.828078, 10.50952925, -0.00655289446, 1.243940464e-05, -8.64534137e-09, 2.263638846e-12, 126642.5869, -30.77594475] + - [920068.513, -1530.3118, 6.0500692, 0.00525274367, -1.779154772e-06, 2.589873632e-10, -1.385553481e-14, 133438.9611, -7.26114882] + - [-28647521.03, 17655.35487, 6.16659828, 0.000809878903, -6.65348381e-08, 2.504726897e-12, -3.58572418e-17, -20823.19291, 4.33125892] + note: Gurvich,1991 pt1 p18 pt2 p16. [g tpis] + +- name: C4H2,butadiyne + composition: {C: 4, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [246754.2569, -3897.85564, 23.66080456, -0.02208077805, 2.78110114e-05, -1.57734001e-08, 3.42316546e-12, 70869.0782, -110.917356] + - [2328179.913, -8925.18609, 21.14326883, -0.001368871276, 2.327503159e-07, -2.124517624e-11, 8.05331302e-16, 105778.8416, -108.8313574] + note: 1,3-Butadiyne. Dorofeeva,1991. [g 7/01] + +- name: C4H4,1,3-cyclo- + composition: {C: 4, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-27784.28049, 1768.176915, -17.57895171, 0.0938351292, -0.0001195524281, 7.97808619e-08, -2.1527511e-11, 38116.2712, 112.8478124] + - [2991498.949, -14167.81502, 30.01978876, -0.002579200423, 4.78999045e-07, -4.77532971e-11, 1.974923662e-15, 127466.692, -172.7532057] + note: 1,3-Cyclobutadiene. Dorofeeva,1986. [g 8/00] + +- name: C4H6,butadiene + composition: {C: 4, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-91811.3053, 3312.57053, -29.85828611, 0.1479201147, -0.0002056618326, 1.466496826e-07, -4.14528573e-11, -2077.309444, 178.0687329] + - [-23619031.88, 56513.2337, -32.7573832, 0.02293070572, -2.297106441e-06, 4.29259621e-11, 4.23676604e-15, -367135.862, 301.3437302] + note: 1,3-butadiene. TRC(10/92) tuvw2820. [n10/92] + +- name: C4H6,1butyne + composition: {C: 4, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-55970.3997, 1433.191711, -9.69121072, 0.0715000239, -8.1579678e-05, 5.29036497e-08, -1.435655372e-11, 11849.87013, 76.6022536] + - [6364402.7, -23920.87731, 40.7375041, -0.00317672649, 1.199856984e-07, 3.20180251e-11, -2.854392633e-15, 163433.5546, -246.0284791] + note: TRC(10/93) tuvw3040. [n10/93] + +- name: C4H6,2butyne + composition: {C: 4, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-265075.6405, 4490.72869, -24.00723889, 0.0981957955, -0.0001079717182, 6.67555577e-08, -1.740766886e-11, -5328.36371, 159.5035268] + - [3981304.33, -18730.32899, 36.5456149, -0.002369686378, 3.99021181e-07, -3.69870727e-11, 1.442072006e-15, 126146.0214, -215.5866205] + note: TRC(10/93) tuvw3040. [n10/93] + +- name: C4H6,cyclo- + composition: {C: 4, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-204670.7734, 4919.47057, -37.5327816, 0.1497293031, -0.0001860139375, 1.219909019e-07, -3.25407359e-11, -3915.95054, 223.3282138] + - [4517367.82, -20973.11985, 40.0803917, -0.00394979398, 7.44848499e-07, -7.52975417e-11, 3.153253502e-15, 140646.9848, -243.4836999] + note: Cyclobutene. Dorofeeva,1986. [g 8/00] + +- name: C4H8,1-butene + composition: {C: 4, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-272149.2014, 5100.07925, -31.8378625, 0.1317754442, -0.0001527359339, 9.71476111e-08, -2.56020447e-11, -25230.96386, 200.6932108] + - [6257948.61, -26603.76305, 47.6492005, -0.00438326711, 7.12883844e-07, -5.99102084e-11, 2.051753504e-15, 156925.2657, -291.3869761] + note: TRC(4/88) tuvw2600. [n 4/88] + +- name: C4H8,cis2-buten + composition: {C: 4, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-277387.0877, 5382.38404, -33.751881, 0.1322980623, -0.0001490975922, 9.277722e-08, -2.408282948e-11, -27158.84347, 211.4462085] + - [6461018.35, -27753.76432, 48.6353236, -0.00486238635, 8.4126261e-07, -7.63389037e-11, 2.861702826e-15, 163085.6187, -300.3105998] + note: Cis2-butene TRC(4/88) tuvw2600. [n 4/88] + +- name: C4H8,tr2-butene + composition: {C: 4, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-359464.411, 5930.97208, -32.5582529, 0.125495778, -0.0001374705365, 8.40734135e-08, -2.163047345e-11, -31132.96523, 207.0081219] + - [6444758.09, -27507.06151, 48.7032938, -0.00495244546, 8.70013591e-07, -8.01747171e-11, 3.052575093e-15, 161213.7505, -300.4419156] + note: TRC(4/88) tuvw-2600. [n 4/88] + +- name: C4H8,isobutene + composition: {C: 4, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-232720.5032, 3941.99424, -22.24581184, 0.1012790864, -0.0001073194065, 6.45469691e-08, -1.646330345e-11, -22337.66063, 147.9597621] + - [6484970.99, -27325.04764, 48.3632108, -0.00476800405, 8.23387584e-07, -7.449253e-11, 2.782303056e-15, 159594.1773, -298.2986237] + note: TRC(4/88) tuvw2600. [n 4/88] + +- name: C4H8,cyclo- + composition: {C: 4, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-304765.5983, 6519.48273, -46.6298759, 0.1743593052, -0.0002090964176, 1.343528679e-07, -3.5427274e-11, -27000.31171, 273.8348195] + - [4456213.81, -23010.18492, 44.9244846, -0.003080145176, 5.31716526e-07, -5.08107938e-11, 2.048919092e-15, 135548.7603, -277.1801965] + note: Cyclobutane. Dorofeeva,1986. [g 8/00] + +- name: (CH3COOH)2 + composition: {C: 4, H: 8, O: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-309472.0023, 5983.3386, -35.7300292, 0.1662525587, -0.00018838663, 1.154939386e-07, -2.935166753e-11, -142149.3469, 229.5855147] + - [6571327.59, -30368.7072, 62.5037667, -0.00573262471, 1.083461635e-06, -1.09796359e-10, 4.60926338e-15, 63474.266, -373.455507] + note: Acetic acid dimer. Chao,1978. [g10/00] + +- name: C4H9,n-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-223956.0407, 4676.5541, -29.85424449, 0.1345493704, -0.000160066035, 1.045338096e-07, -2.812951048e-11, -15252.97704, 190.1651559] + - [7198686.94, -29592.41524, 52.4204281, -0.00544157244, 9.91775837e-07, -9.46445587e-11, 3.72948704e-15, 183456.6472, -321.420917] + note: TRC(10/84) tuvw1940. [n10/84] + +- name: C4H9,i-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-239946.1281, 4697.44454, -30.8747256, 0.1391655831, -0.0001670233968, 1.092423088e-07, -2.936209962e-11, -16381.51036, 193.6662372] + - [6752936.06, -28374.23721, 51.4068761, -0.00498239901, 8.80150663e-07, -8.12573869e-11, 3.099140009e-15, 174344.848, -314.9940745] + note: 2-methylpropyl. TRC(10/84) tuvw1940. [n10/84] + +- name: C4H9,s-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-335106.289, 6312.94595, -40.0302526, 0.1563875047, -0.0001842331788, 1.182727848e-07, -3.131156589e-11, -22160.45659, 248.1295714] + - [7224744.35, -30352.91099, 52.8855183, -0.00565208355, 1.060032692e-06, -1.066129835e-10, 4.44381096e-15, 188349.4279, -325.571988] + note: 1-methylpropyl radical. Tsang,1985. [g 1/93] + +- name: C4H9,t-butyl + composition: {C: 4, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-472346.195, 8090.19877, -46.8367534, 0.1575300095, -0.0001686559436, 9.98104013e-08, -2.487608823e-11, -33193.6741, 289.4838706] + - [7151064.95, -31712.2441, 54.4251032, -0.00639233116, 1.241097612e-06, -1.2872483e-10, 5.51261874e-15, 193450.6997, -339.932529] + note: 1,1dimethylethyl radical. Tsang,1985. [g 1/93] + +- name: C4H10,n-butane + composition: {C: 4, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-317587.254, 6176.33182, -38.9156212, 0.1584654284, -0.0001860050159, 1.199676349e-07, -3.20167055e-11, -45403.6339, 237.9488665] + - [7682322.45, -32560.5151, 57.3673275, -0.00619791681, 1.180186048e-06, -1.221893698e-10, 5.25063525e-15, 177452.656, -358.791876] + note: Hf:TRC(10/85) w1350. Chen,1975. [g12/00] + +- name: C4H10,isobutane + composition: {C: 4, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-383446.933, 7000.03964, -44.400269, 0.1746183447, -0.0002078195348, 1.339792433e-07, -3.55168163e-11, -50340.1889, 265.8966497] + - [7528018.92, -32025.1706, 57.00161, -0.00606001309, 1.143975809e-06, -1.157061835e-10, 4.84604291e-15, 172850.0802, -357.617689] + note: TRC(10/85) w1350. Chen,1975. [g 8/00] + +- name: C4N2 + composition: {C: 4, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [158780.2866, -2987.184206, 23.48081602, -0.02607502448, 4.04283003e-05, -2.804912444e-08, 7.39765205e-12, 75052.9947, -101.757825] + - [1167686.152, -6198.64418, 20.62070093, -0.001518619449, 3.16236168e-07, -3.4699228e-11, 1.555154128e-15, 96674.0939, -96.69734738] + note: Hf:TRC(12/93) w8992. Khanna,1987. Brown,1989. [g 6/01] + +- name: C5 + composition: {C: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-12008.01119, -555.370291, 11.23828271, -0.00434788452, 1.73898749e-05, -1.707945418e-08, 5.57454191e-12, 126240.4627, -32.6230899] + - [217205.5356, -2958.510027, 15.61080967, -0.000820036192, 1.776898025e-07, -2.009853583e-11, 9.22267777e-16, 139520.8064, -64.3307718] + - [3266863.96, -2666.377675, 14.0838378, -6.62051214e-05, 4.09978945e-09, -1.315689998e-13, 1.711940703e-18, 140541.3771, -53.4935401] + note: Gurvich,1991 pt1 p20 pt2 p18. [g 8/00] + +- name: C5H6,1,3cyclo- + composition: {C: 5, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-188625.9728, 4738.22087, -38.8895801, 0.1667438533, -0.0002141149581, 1.438132328e-07, -3.90647811e-11, -5667.02201, 227.9898557] + - [4428478.19, -21235.47976, 43.0981901, -0.00391478346, 7.31184701e-07, -7.32724119e-11, 3.044403403e-15, 138254.2782, -260.5959678] + note: 1,3-Cyclopentadiene. Pedley,1986 p90. Dorofeeva,1986. [g 5/90] + +- name: C5H8,cyclo- + composition: {C: 5, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-263111.4588, 5987.75349, -45.222446, 0.1804626339, -0.0002177216062, 1.402022671e-07, -3.6990943e-11, -23795.04749, 266.0136401] + - [4569848.1, -24060.18294, 48.8100646, -0.00341305498, 6.04700166e-07, -5.92749578e-11, 2.44786539e-15, 141398.3093, -298.9533527] + note: Cyclopentene. Hf:TRC(10/92) w2840. Dorofeeva,1986. [g 1/93] + +- name: C5H10,1-pentene + composition: {C: 5, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-534054.813, 9298.91738, -56.6779245, 0.2123100266, -0.000257129829, 1.666834304e-07, -4.43408047e-11, -47906.8218, 339.60364] + - [3744014.97, -21044.85321, 47.3612699, -0.00042442012, -3.89897505e-08, 1.367074243e-11, -9.31319423e-16, 115409.1373, -278.6177449] + note: TRC(4/87) tuvw2500. [n 4/87] + +- name: C5H10,cyclo- + composition: {C: 5, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-414111.971, 8627.5928, -62.0295998, 0.2259910921, -0.000268230333, 1.706289935e-07, -4.46405092e-11, -49315.2214, 358.391623] + - [7501938.73, -35058.6485, 63.2248075, -0.00694035658, 1.337306593e-06, -1.377905033e-10, 5.86735764e-15, 195492.5511, -402.65509] + note: Cyclopentane. Dorofeeva,1986. [g 2/01] + +- name: C5H11,pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-465371.592, 8564.22042, -52.9524289, 0.2094288859, -0.0002561602906, 1.692755961e-07, -4.59678811e-11, -36417.0427, 319.686224] + - [5697252.9, -28917.06175, 58.1102968, -0.00359399501, 4.41996763e-07, -1.509664551e-11, -6.62696443e-16, 171700.955, -352.247712] + note: Radical. TRC(10/84) tuvw1941. [n10/84] + +- name: C5H11,t-pentyl + composition: {C: 5, H: 11} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-515218.198, 9144.32783, -56.0239789, 0.1998204194, -0.0002239112591, 1.375455547e-07, -3.52383305e-11, -40362.6661, 340.2811] + - [8602108.26, -38052.0577, 66.4969037, -0.00753386063, 1.451612787e-06, -1.495593207e-10, 6.36802233e-15, 228185.8805, -416.940855] + note: 1,1-dimethylpropyl radical. Tsang,1985. [g 1/93] + +- name: C5H12,n-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-276889.4625, 5834.28347, -36.1754148, 0.1533339707, -0.0001528395882, 8.191092e-08, -1.792327902e-11, -46653.7525, 226.5544053] + - [-2530779.286, -8972.59326, 45.3622326, -0.002626989916, 3.135136419e-06, -5.31872894e-10, 2.886896868e-14, 14846.16529, -251.6550384] + note: TRC(10/85) tuvw1350. [n10/85] + +- name: C5H12,i-pentane + composition: {C: 5, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-423190.339, 6497.1891, -36.8112697, 0.1532424729, -0.0001548790714, 8.74989712e-08, -2.07054771e-11, -51554.1659, 230.9518218] + - [11568885.94, -45562.4687, 74.9544363, -0.00784541558, 1.444393314e-06, -1.464370213e-10, 6.230285e-15, 254492.7135, -480.198578] + note: 2-Methylbutane. TRC(10/85) tuvw1350. [n10/85] + +- name: CH3C(CH3)2CH3 + composition: {C: 5, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-8973222.27, 128922.5617, -719.934483, 2.056862183, -0.002953159699, 2.158893146e-06, -6.26831877e-10, -639493.202, 4020.80636] + - [16847055.2, -59794.3057, 86.8545148, -0.0096219176, 1.653363091e-06, -1.674727926e-10, 7.37211936e-15, 345849.682, -576.046697] + note: 2,2-Dimethylpropane (neopentane). TRC(10/85) tuvw1350. [n10/85] + +- name: C6H2 + composition: {C: 6, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [290372.2964, -4929.7515, 31.8932321, -0.03119447315, 4.32576368e-05, -2.732517022e-08, 6.67444611e-12, 101189.8682, -153.0593012] + - [2592848.577, -10833.61978, 28.47459495, -0.001876727704, 3.41213428e-07, -3.33739289e-11, 1.356853889e-15, 141851.7294, -149.4853494] + note: Dorofeeva,1991. [g 2/93] + +- name: C6H5,phenyl + composition: {C: 6, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-121127.8245, 3529.04558, -31.16903422, 0.146755063, -0.0001831398296, 1.192576957e-07, -3.14926586e-11, 24209.72928, 186.8799946] + - [3670279.23, -18946.01209, 41.8058182, -0.00350391415, 6.56182174e-07, -6.59471445e-11, 2.748094212e-15, 147674.4628, -247.5301142] + note: Radical.Hf:TRC(10/89) w4270. Jacox,1998. NASA ab initio. [g11/00] + +- name: C6H5O,phenoxy + composition: {C: 6, H: 5, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-129226.4217, 3406.74068, -29.11367361, 0.1459180378, -0.0001780202758, 1.138615885e-07, -2.967142152e-11, -10550.26758, 177.0682011] + - [3678640.34, -19729.80806, 45.4118441, -0.00375106439, 7.11445078e-07, -7.23332885e-11, 3.045637067e-15, 116359.5961, -268.1058539] + note: Phenoxy radical. Burcat,1985. [g 8/00] + +- name: C6H6 + composition: {C: 6, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-167734.0902, 4404.50004, -37.1737791, 0.1640509559, -0.0002020812374, 1.307915264e-07, -3.4442841e-11, -10354.55401, 216.9853345] + - [4538575.72, -22605.02547, 46.940073, -0.00420667683, 7.90799433e-07, -7.9683021e-11, 3.32821208e-15, 139146.4686, -286.8751333] + note: TRC(10/86)w3200. Pliva,1982,1983,1984. Shimanouchi,1972. [g 8/00] + +- name: C6H5OH,phenol + composition: {C: 6, H: 6, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-120941.8144, 3378.29227, -29.91846148, 0.1567802942, -0.0001970937198, 1.291815064e-07, -3.42435126e-11, -27793.87017, 179.9708977] + - [4462081.57, -21655.21026, 48.1501505, -0.00356828243, 6.32717573e-07, -6.03990572e-11, 2.399168678e-15, 111372.6204, -286.0454446] + note: Burcat,1985. [g 8/00] + +- name: C6H10,cyclo- + composition: {C: 6, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-375028.221, 7643.87675, -55.1043476, 0.2166231405, -0.0002545452198, 1.607607304e-07, -4.18524841e-11, -36610.7301, 320.240946] + - [7510128.98, -35568.5821, 67.0303494, -0.00704535187, 1.3581664e-06, -1.400074492e-10, 5.9645517e-15, 206027.4332, -423.819766] + note: Cyclohexene. Dorofeeva,1986. [g 1/93] + +- name: C6H12,1-hexene + composition: {C: 6, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-666883.165, 11768.64939, -72.7099833, 0.2709398396, -0.00033332464, 2.182347097e-07, -5.85946882e-11, -62157.8054, 428.682564] + - [733290.696, -14488.48641, 46.7121549, 0.00317297847, -5.24264652e-07, 4.28035582e-11, -1.472353254e-15, 66977.4041, -262.3643854] + note: TRC(4/87) tuvw2500. [n 4/87] + +- name: C6H12,cyclo- + composition: {C: 6, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-567998.704, 10342.38704, -68.0004125, 0.2387797658, -0.0002511890049, 1.425293184e-07, -3.40783319e-11, -64046.3516, 393.480821] + - [5225149.47, -33641.9458, 71.7460747, -0.00669897912, 1.318443254e-06, -1.390794789e-10, 6.06010224e-15, 173253.7609, -454.681417] + note: Cyclohexane. Dorofeeva,1986. [g 6/90] + +- name: C6H13,n-hexyl + composition: {C: 6, H: 13} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1427278.22, 22488.28093, -129.749224, 0.427979733, -0.000555601318, 3.79125694e-07, -1.048462404e-10, -106026.1015, 749.718676] + - [5967938.62, -32990.2316, 68.6907344, -0.00422500906, 5.49652382e-07, -2.292851471e-11, -5.08634189e-16, 190697.8683, -418.5362] + note: TRC(10/83) tuvw1930. [n10/83] + +- name: C6H14,n-hexane + composition: {C: 6, H: 14} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-581592.67, 10790.97724, -66.3394703, 0.2523715155, -0.0002904344705, 1.802201514e-07, -4.61722368e-11, -72715.4457, 393.828354] + - [-3106625.684, -7346.08792, 46.9413176, 0.001693963977, 2.068996667e-06, -4.21214168e-10, 2.452345845e-14, 523.750312, -254.9967718] + note: TRC(4/85) tuvw1440. [g 6/01] + +- name: C7H7,benzyl + composition: {C: 7, H: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-183676.4826, 4102.46566, -32.024061, 0.1588249575, -0.0001894466924, 1.203649671e-07, -3.136589637e-11, 5266.33323, 193.875172] + - [5297322.16, -25999.09398, 55.0975079, -0.00497766147, 9.46315243e-07, -9.63900886e-11, 4.06447042e-15, 173838.2912, -334.382955] + note: Radical. Brouwer,1988. Hippler,1990. [g 7/01] + +- name: C7H8 + composition: {C: 7, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-287796.222, 6133.94152, -45.7470676, 0.1936895724, -0.0002304305304, 1.459301178e-07, -3.7907961e-11, -23084.02499, 269.3915042] + - [6184538.35, -29902.84056, 59.8200597, -0.00569698396, 1.080748416e-06, -1.098702235e-10, 4.62474022e-15, 178204.7857, -369.808225] + note: Hf:TRC(4/98) w3510. Hitchcock,1975. Rudolph,1967. [g 1/93] + +- name: C7H8O,cresol-mx + composition: {C: 7, H: 8, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-244141.7503, 5080.87784, -37.8904804, 0.186494507, -0.0002269511868, 1.458989279e-07, -3.82240335e-11, -40936.5783, 228.1352234] + - [6017373.45, -28498.82774, 60.8154307, -0.00499680711, 9.13427995e-07, -8.97944411e-11, 3.66775697e-15, 147221.84, -367.485014] + note: Eql. mixture of isomers. Kudchadker,1978. [g12/00] + +- name: C7H14,1-heptene + composition: {C: 7, H: 14} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-744940.284, 13321.79893, -82.8169438, 0.3108065994, -0.000378677992, 2.446841042e-07, -6.48876387e-11, -72178.8501, 485.667149] + - [-1927608.174, -9125.02442, 47.4817797, 0.00606766053, -8.68485908e-07, 5.81399526e-11, -1.473979569e-15, 26009.14656, -256.2880707] + note: TRC(4/87) tuvw2500. [n 4/87] + +- name: C7H15,n-heptyl + composition: {C: 7, H: 15} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1671733.521, 26400.1025, -152.6867707, 0.502712141, -0.000652101403, 4.44348811e-07, -1.227815006e-10, -127375.4623, 878.393332] + - [5444527.57, -34568.2929, 76.3865195, -0.003298972, 2.343496957e-07, 2.467674021e-11, -3.162012849e-15, 193907.9354, -464.142466] + note: TRC(10/83) tuvw1930. [n10/83] + +- name: C7H16,n-heptane + composition: {C: 7, H: 16} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-612743.289, 11840.85437, -74.871886, 0.2918466052, -0.000341679549, 2.159285269e-07, -5.65585273e-11, -80134.0894, 440.721332] + - [9135632.47, -39233.1969, 78.8978085, -0.00465425193, 2.071774142e-06, -3.4425393e-10, 1.976834775e-14, 205070.8295, -485.110402] + note: TRC(10/85) tuv1460. TRC(10/84) ptuv1010. [n10/85] + +- name: C7H16,2-methylh + composition: {C: 7, H: 16} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-710477.777, 11912.5112, -73.4533944, 0.2902952369, -0.000346276768, 2.260184498e-07, -6.12881392e-11, -82021.477, 432.004229] + - [1289912.969, -1784.340963, 10.83537673, 0.0527060924, -1.886832314e-05, 2.432255843e-09, -1.135553789e-13, -16375.29884, -29.8186241] + note: 2-methylhexane. TRC(10/85) tuvw1460. [n10/85] + +- name: C8H8,styrene + composition: {C: 8, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-268693.052, 6167.99947, -48.3605494, 0.2182873229, -0.0002738561832, 1.810084981e-07, -4.86775027e-11, -11406.39978, 281.7679014] + - [-6629183.62, 15145.94166, 1.609822364, 0.033833186, -1.093737395e-05, 1.338825116e-09, -6.03253492e-14, -89973.2415, 43.1128279] + note: Ethenylbenzene. TRC(4/89) tuvw4490. [n 4/89] + +- name: C8H10,ethylbenz + composition: {C: 8, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-469494.0, 9307.16836, -65.2176947, 0.2612080237, -0.000318175348, 2.051355473e-07, -5.40181735e-11, -40738.7021, 378.090436] + - [5551564.1, -28313.80598, 60.6124072, 0.001042112857, -1.327426719e-06, 2.166031743e-10, -1.142545514e-14, 164224.1062, -369.176982] + note: Ethylbenzene. TRC(10/86) tuvw3200. [n10/86] + +- name: C8H16,1-octene + composition: {C: 8, H: 16} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-928190.522, 16409.74476, -101.5939534, 0.374800141, -0.00045908294, 2.96533534e-07, -7.84044521e-11, -89524.2608, 590.759427] + - [-4409336.07, -4383.6788, 49.3915426, 0.00791233963, -7.88866951e-07, 9.97021235e-12, 1.913144872e-15, -11226.19342, -257.7650649] + note: TRC(4/87) tuvw2500. [n 4/87] + +- name: C8H17,n-octyl + composition: {C: 8, H: 17} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-1934340.995, 30549.7983, -176.7903454, 0.580159665, -0.000751741401, 5.11246903e-07, -1.410193662e-10, -149889.4706, 1013.724329] + - [5632173.39, -38211.4367, 86.379275, -0.00360893158, 2.544260445e-07, 2.908638837e-11, -3.67954974e-15, 210313.547, -526.242283] + note: TRC(10/83) tuvw1930. [n10/83] + +- name: C8H18,n-octane + composition: {C: 8, H: 18} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-698664.715, 13385.01096, -84.1516592, 0.327193666, -0.000377720959, 2.339836988e-07, -6.01089265e-11, -90262.2325, 493.922214] + - [6365406.95, -31053.64657, 69.6916234, 0.01048059637, -4.12962195e-06, 5.54322632e-10, -2.651436499e-14, 150096.8785, -416.989565] + note: TRC(4/85) tuvw1490. [n 4/85] + +- name: C8H18,isooctane + composition: {C: 8, H: 18} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-168875.8565, 3126.903227, -21.23502828, 0.1489151508, -0.0001151180135, 4.47321617e-08, -5.55488207e-12, -44680.6062, 141.7455793] + - [13527650.32, -46633.7034, 77.9531318, 0.01423729984, -5.07359391e-06, 7.24823297e-10, -3.81919011e-14, 254117.8017, -493.388719] + note: 2,2,4-Trimethylpentane. TRC(4/85) tuvw1490. [n 4/85] + +- name: C9H19,n-nonyl + composition: {C: 9, H: 19} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2194880.612, 34685.6578, -200.9261419, 0.658050311, -0.000852593001, 5.79463896e-07, -1.597637099e-10, -172319.4608, 1149.114017] + - [5277361.74, -40257.0196, 94.5729672, -0.002940301447, 6.97810699e-09, 6.80525024e-11, -5.90709533e-15, 216532.0614, -575.44495] + note: TRC (10/83) tuvw1930. [n10/83] + +- name: C10H8,naphthale + composition: {C: 10, H: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-260284.5316, 6237.40957, -52.2609504, 0.2397692776, -0.0002912244803, 1.854944401e-07, -4.81661927e-11, -11147.0088, 297.2139517] + - [5906172.11, -31632.2924, 70.3034203, -0.00601886554, 1.142052144e-06, -1.161605689e-10, 4.89284402e-15, 196256.7046, -434.784895] + note: Naphthalene. Chen,1979. [g 3/01] + +- name: C10H21,n-decyl + composition: {C: 10, H: 21} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2446511.152, 38700.813, -224.4388176, 0.734362497, -0.00095135256, 6.46297033e-07, -1.781502862e-10, -194163.3889, 1280.987834] + - [4967237.76, -42424.6844, 102.8853417, -0.00232484818, -2.2842339e-07, 1.056127364e-10, -8.0680659e-15, 223542.989, -625.519116] + note: TRC(10/83) tuvw1930. [n10/83] + +- name: C11H21 + composition: {C: 11, H: 21} + thermo: + model: NASA9 + temperature-ranges: [300.0, 1000.0, 6000.0] + data: + - [5316920160000.0, -58842343900.0, 260916049.4, -594892.46, 737.326571, -0.472114411, 0.0001222918263, 296127887400.0, -1505521387.0] + - [-1119286953000.0, 2697388673.0, -2513061.451, 1202.853628, -0.3016858875, 3.78204471e-05, -1.876493145e-09, -17731509940.0, 18412236.5] + note: FROM CHRIS SNYDER [G12/12] + +- name: C12H9,o-bipheny + composition: {C: 12, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-359584.082, 7661.37856, -58.7329046, 0.2697557882, -0.000322975668, 2.0329071e-07, -5.23131672e-11, 14584.14642, 339.268711] + - [6736469.42, -36321.9435, 82.102396, -0.00750234286, 1.456251733e-06, -1.507145019e-10, 6.43647043e-15, 255552.4521, -504.246297] + note: o-Biphenyl radical. Burcat,1985. [g 8/00] + +- name: C12H10,biphenyl + composition: {C: 12, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-367103.405, 8128.41259, -63.9099457, 0.2901422744, -0.000350959074, 2.230989996e-07, -5.78847029e-11, -16792.63066, 363.346419] + - [7480385.36, -39280.8723, 86.6148222, -0.00794639857, 1.531868544e-06, -1.576450171e-10, 6.70060273e-15, 243805.0641, -538.138149] + note: Burcat,1985. [g 8/00] + +- name: Cl + composition: {Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [22762.15854, -216.8413293, 2.745185115, 0.002451101694, -5.45801199e-06, 4.41798688e-09, -1.288134004e-12, 15013.57068, 3.102963457] + - [-169793.293, 608.172646, 2.12866409, 0.0001307367034, -2.644883596e-08, 2.842504775e-12, -1.252911731e-16, 9934.3874, 8.844772103] + - [-71396870.7, 44999.3633, -9.26431535, 0.001657437964, -1.326219399e-07, 5.53399887e-12, -8.390301878e-17, -340533.303, 106.9111426] + note: Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. [g 7/97] + +- name: ClCN + composition: {C: 1, Cl: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [72740.4343, -1297.344947, 11.07676527, -0.01108430216, 1.614009477e-05, -1.088916772e-08, 2.830952246e-12, 20843.88986, -35.97370046] + - [346757.312, -1957.85737, 8.80780615, -0.000438836278, 1.024761895e-07, -1.110675026e-11, 4.98617942e-16, 25819.23944, -26.36885363] + note: Gurvich,1991 pt1 p230 pt2 p218 [g 6/95] + +- name: ClO + composition: {Cl: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-16872.68145, 257.3812247, 2.17584612, 0.00643206113, -8.5682495e-06, 5.76497125e-09, -1.545771209e-12, 9829.51898, 13.86010503] + - [409376.052, -1765.985112, 7.08790063, -0.001828450169, 7.1038181e-07, -1.209332942e-10, 7.07644104e-15, 21518.91784, -16.68645548] + note: Gurvich,1989 pt1 p180 pt2 p90. [tpis89] + +- name: ClO2 + composition: {Cl: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-11272.77696, 390.303203, -0.384301853, 0.02108677947, -2.793137755e-05, 1.841289286e-08, -4.83977915e-12, 9756.93367, 29.132627] + - [-163379.3802, -316.148067, 7.00978726, 0.0002837971144, -1.179925338e-07, 2.920383252e-11, -2.024030202e-15, 11849.46452, -10.91168827] + note: Gurvich,1989 pt1 p182 pt2 p91. [g 7/93] + +- name: Cl2 + composition: {Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34628.1517, -554.712652, 6.20758937, -0.002989632078, 3.17302729e-06, -1.793629562e-09, 4.26004359e-13, 1534.069331, -9.438331107] + - [6092569.42, -19496.27662, 28.54535795, -0.01449968764, 4.46389077e-06, -6.35852586e-10, 3.32736029e-14, 121211.7724, -169.0778824] + note: Ref-Elm. Gurvich,1989 pt1 p177 pt2 p88. [tpis89] + +- name: Cl2O + composition: {Cl: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [77988.554, -1182.537879, 9.52651466, -0.002596163176, 8.69678131e-07, 4.48409827e-10, -3.044511967e-13, 13767.29572, -24.84690718] + - [-127174.3461, -67.4196322, 7.05002245, -1.988084386e-05, 4.36620905e-09, -4.97858068e-13, 2.295679186e-17, 7387.2893, -8.797477254] + note: Gurvich,1989 pt1 p184 pt2 p92. [tpis89] + +- name: H + composition: {H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, 25473.70801, -0.446682853] + - [60.7877425, -0.1819354417, 2.500211817, -1.226512864e-07, 3.73287633e-11, -5.68774456e-15, 3.410210197e-19, 25474.86398, -0.448191777] + - [217375769.4, -131203.5403, 33.991742, -0.00381399968, 2.432854837e-07, -7.69427554e-12, 9.64410563e-17, 1067638.086, -274.2301051] + note: D0(H2):Herzberg,1970. Moore,1972. Gordon,1999. [g 6/97] + +- name: HCN + composition: {C: 1, H: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [90982.8693, -1238.657512, 8.72130787, -0.00652824294, 8.87270083e-06, -4.80888667e-09, 9.3178985e-13, 20989.1545, -27.46678076] + - [1236889.278, -4446.73241, 9.73887485, -0.000585518264, 1.07279144e-07, -1.013313244e-11, 3.34824798e-16, 42215.1377, -40.05774072] + note: 'Hf: East,1993. Gurvich,1991 pt1 p226. [g 6/01]' + +- name: HCO + composition: {C: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-11898.51887, 215.1536111, 2.730224028, 0.001806516108, 4.98430057e-06, -5.81456792e-09, 1.869689894e-12, 2905.75564, 11.3677254] + - [694960.612, -3656.22338, 9.60473117, -0.001117129278, 2.875328019e-07, -3.62624774e-11, 1.808329595e-15, 25437.0444, -35.8247372] + note: Hf:Terentis,1996. Jacox,1998 p146. [g 1/01] + +- name: HCCN + composition: {C: 2, H: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2994.114377, -440.466068, 6.94003641, 0.00384630496, -1.264728529e-06, -3.63923513e-10, 2.748929104e-13, 73708.7864, -13.15302591] + - [939562.031, -4091.06775, 12.72233302, -0.000687440531, 1.231169968e-07, -1.186956238e-11, 4.76061035e-16, 95851.6482, -52.48695794] + note: Gurvich,1989 pt1 p228 pt2 p216. [tpis89] + +- name: HCCO + composition: {C: 2, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [69596.127, -1164.594402, 9.45661626, -0.002331240632, 5.1618736e-06, -3.52616997e-09, 8.59914323e-13, 25350.03992, -27.26355351] + - [1093922.002, -4498.22821, 12.46446433, -0.00063433174, 1.108549019e-07, -1.125488678e-11, 5.68915194e-16, 46522.803, -50.9907043] + note: Ketenyl rad. Osborn,1997. Szalay,1996. Jacox,1998 p156. [g 6/01] + +- name: HCl + composition: {Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [20625.88287, -309.3368855, 5.27541885, -0.00482887422, 6.1957946e-06, -3.040023782e-09, 4.91679003e-13, -10677.82299, -7.309305408] + - [915774.951, -2770.550211, 5.97353979, -0.000362981006, 4.73552919e-08, 2.810262054e-12, -6.65610422e-16, 5674.95805, -16.42825822] + note: Gurvich,1989 pt1 p186 pt2 p93. [tpis89] + +- name: HNC + composition: {C: 1, H: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [48706.2064, -989.145625, 9.72215389, -0.01113593916, 1.668862707e-05, -1.113940941e-08, 2.893600868e-12, 26646.79758, -31.04826344] + - [1198791.66, -3918.94186, 9.11802009, -0.00034177611, 3.31480968e-08, -5.70157474e-13, -7.78945539e-17, 46588.103, -34.68575882] + note: Hf:Gurvich,1991 pt1 p227. Jacox,1998 p145. [g 6/01] + +- name: HNCO + composition: {C: 1, H: 1, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [75424.6008, -955.093777, 6.72570587, 0.0047056875, -4.95947551e-06, 3.69425512e-09, -1.164859121e-12, -10681.49742, -13.65584762] + - [1253216.926, -5021.09154, 12.47789314, -0.000689165525, 1.097738448e-07, -9.3064038e-12, 3.24260695e-16, 14531.55559, -53.06419819] + note: Hf:East,1993. Jacox,1998 p236. [g 7/00] + +- name: HNO + composition: {H: 1, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-68547.6486, 955.16272, -0.600072021, 0.00799517675, -6.54707916e-07, -3.6705134e-09, 1.783392519e-12, 6435.35126, 30.48166179] + - [-5795614.98, 19454.57427, -21.52568374, 0.01797428992, -4.97604067e-06, 6.39792417e-10, -3.142619368e-14, -110419.2372, 181.8650338] + note: Gurvich,1989 pt1 p362 pt2 p227. Jacox,1998 p151. [g10/01] + +- name: HNO2 + composition: {H: 1, N: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8591.98506, 120.3644046, 0.941297912, 0.01942891839, -2.253174194e-05, 1.384587594e-08, -3.47355046e-12, -11063.37202, 20.73967331] + - [878790.413, -3990.45503, 11.87349269, -0.000488190061, 7.13363679e-08, -5.37630334e-12, 1.581778986e-16, 12463.43241, -46.08874688] + note: Cis-trans. Gurvich,1989 pt1 p363 pt2 p228. [tpis89] + +- name: HNO3 + composition: {H: 1, N: 1, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [9202.86901, 109.3774496, -0.452104245, 0.02984914503, -3.1906355e-05, 1.720931528e-08, -3.78264983e-12, -17640.48507, 27.46644879] + - [-94978.0964, -2733.024468, 14.49426995, -0.000782186805, 1.702693665e-07, -1.930543961e-11, 8.87045512e-16, -4882.51778, -59.28392985] + note: Gurvich,1989 pt1 p367 pt2 p231. [g 5/99] + +- name: HOCl + composition: {Cl: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-9739.30743, 354.756952, 0.1539514254, 0.01617051795, -2.179693631e-05, 1.509103049e-08, -4.12538351e-12, -11763.23791, 24.73257759] + - [853045.781, -2847.760552, 7.94832904, -0.0001048782013, -1.482405043e-08, 4.59167827e-12, -3.060073987e-16, 7250.96495, -22.4983169] + note: Hf:Gurvich,1989 pt1 p187. Jacox,1998 p155. [g 1/01] + +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-75988.8254, 1329.383918, -4.67738824, 0.02508308202, -3.006551588e-05, 1.895600056e-08, -4.82856739e-12, -5873.35096, 51.9360214] + - [-1810669.724, 4963.19203, -1.039498992, 0.00456014853, -1.061859447e-06, 1.144567878e-10, -4.76306416e-15, -32008.1719, 40.6685092] + note: Hf:Hills,1984 & NASA data. Jacox,1998 p153. [g 4/02] + +- name: HPO + composition: {H: 1, O: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-38163.1412, 792.764187, -1.889940652, 0.01800907425, -1.857631793e-05, 1.018768867e-08, -2.355583619e-12, -11576.4124, 36.9292591] + - [384245.945, -2434.951707, 8.58217392, -0.000405844857, -1.66948874e-08, 2.253640566e-11, -1.943063011e-15, 5761.63212, -26.49097544] + note: Hf:Gurvich,1989 pt1 p424. Jacox,1994 p46. [tpis89] + +- name: H2 + composition: {H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [40783.2321, -800.918604, 8.21470201, -0.01269714457, 1.753605076e-05, -1.20286027e-08, 3.36809349e-12, 2682.484665, -30.43788844] + - [560812.801, -837.150474, 2.975364532, 0.001252249124, -3.74071619e-07, 5.9366252e-11, -3.6069941e-15, 5339.82441, -2.202774769] + - [496688412.0, -314754.7149, 79.8412188, -0.00841478921, 4.75324835e-07, -1.371873492e-11, 1.605461756e-16, 2488433.516, -669.572811] + note: Ref-Elm. Gurvich,1978 pt1 p103 pt2 p31. [tpis78] + +- name: HCHO,formaldehy + composition: {C: 1, H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-117391.6343, 1873.628846, -6.89028857, 0.02641561665, -2.186389299e-05, 1.005693006e-08, -2.023476949e-12, -23073.51768, 64.2042055] + - [1700825.405, -7620.85384, 14.72447547, -0.001649111754, 3.29214472e-07, -3.49504977e-11, 1.526135e-15, 31468.12947, -73.864785] + note: Hf:TRC(6/78) w-5300. Gurvich,1991 pt1 p62 pt2 p47. [g 5/01] + +- name: HCOOH + composition: {C: 1, H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-29062.79097, 765.837888, -3.32841413, 0.02817542991, -2.370050804e-05, 1.166063663e-08, -2.79137317e-12, -50064.4347, 43.8709423] + - [487233.645, -7632.23808, 21.32788153, -0.00440254654, 1.102001695e-06, -1.364343517e-10, 6.64842975e-15, -5781.43191, -111.1790688] + note: Formic acid. Chao,1978. [g 6/01] + +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-39479.6083, 575.573102, 0.931782653, 0.00722271286, -7.34255737e-06, 4.95504349e-09, -1.336933246e-12, -33039.7431, 17.24205775] + - [1034972.096, -2412.698562, 4.64611078, 0.002291998307, -6.83683048e-07, 9.42646893e-11, -4.82238053e-15, -13842.86509, -7.97814851] + note: Hf:Cox,1989. Woolley,1987. TRC(10/88) tuv25. [g 8/89] + +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-92795.3358, 1564.748385, -5.97646014, 0.0327074452, -3.93219326e-05, 2.509255235e-08, -6.46504529e-12, -24940.04728, 58.7717418] + - [1489428.027, -5170.82178, 11.2820497, -8.04239779e-05, -1.818383769e-08, 6.94726559e-12, -4.8278319e-16, 14182.51038, -46.5085566] + note: Hf:Gurvich,1989 pt1 p127. Gurvich,1978 pt1 p121. [g 6/99] + +- name: H2S + composition: {H: 2, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [9543.80881, -68.7517508, 4.05492196, -0.0003014557336, 3.76849775e-06, -2.239358925e-09, 3.086859108e-13, -3278.45728, 1.415194691] + - [1430040.22, -5284.02865, 10.16182124, -0.000970384996, 2.154003405e-07, -2.1696957e-11, 9.31816307e-16, 29086.96214, -43.49160391] + note: Gurvich,1989 pt1 p298 pt2 p181. [g 4/01] + +- name: H2SO4 + composition: {H: 2, O: 4, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-41291.5005, 668.158989, -2.632753507, 0.0541538248, -7.06750223e-05, 4.68461142e-08, -1.236791238e-11, -93156.6012, 39.61096201] + - [1437877.914, -6614.90253, 21.57662058, -0.000480625597, 3.010775121e-08, 2.334842469e-12, -2.946330375e-16, -52590.9295, -102.3603724] + note: Gurvich,1989 pt1 p300 pt2 p182. [tpis89] + +- name: (HCOOH)2 + composition: {C: 2, H: 4, O: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-200144.7991, 3502.45737, -18.53488051, 0.0954746713, -0.0001059184484, 6.3230869e-08, -1.567561216e-11, -117262.1688, 131.9646887] + - [3308188.42, -16336.68256, 37.5134882, -0.003148108995, 6.00870776e-07, -6.1444625e-11, 2.600562474e-15, -6265.89444, -210.7476941] + note: Formic acid dimer. Chao,1978. [g 6/01] + +- name: He + composition: {He: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + - [3396845.42, -2194.037652, 3.080231878, -8.06895755e-05, 6.25278491e-09, -2.574990067e-13, 4.429960218e-18, 16505.1896, -4.04881439] + note: Ref-Elm. Moore,1971. Moore,1970a. Gordon,1999. [g 5/97] + +- name: N + composition: {N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [0.0, 0.0, 2.5, 0.0, 0.0, 0.0, 0.0, 56104.6378, 4.193905036] + - [88765.0138, -107.12315, 2.362188287, 0.0002916720081, -1.7295151e-07, 4.01265788e-11, -2.677227571e-15, 56973.5133, 4.865231506] + - [547518105.0, -310757.498, 69.1678274, -0.00684798813, 3.8275724e-07, -1.098367709e-11, 1.277986024e-16, 2550585.618, -584.8769753] + note: Hf:Cox,1989. Moore,1975. Gordon,1999. [g 5/97] + +- name: NCO + composition: {C: 1, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [11365.03036, -244.4613367, 4.6713761, 0.002309387548, 2.798649599e-06, -4.54635738e-09, 1.692880931e-12, 15776.49188, -0.2171476903] + - [108944.5289, -1735.459316, 8.65561033, -0.000405322926, 7.59971641e-08, -7.25380415e-12, 3.24487241e-16, 23657.92776, -26.1953297] + note: Hf:East,1993. Jacox,1998 p184. [g 6/01] + +- name: NH + composition: {H: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [13596.5132, -190.0296604, 4.51849679, -0.002432776899, 2.377587464e-06, -2.592797084e-10, -2.659680792e-13, 42809.7219, -3.886561616] + - [1958141.991, -5782.8613, 9.33574202, -0.002292910311, 6.07609248e-07, -6.64794275e-11, 2.384234783e-15, 78989.1234, -41.169704] + - [95246367.9, -85858.2691, 29.80445181, -0.002979563697, 1.656334158e-07, -4.74479184e-12, 5.57014829e-17, 696143.427, -222.9027419] + note: Hf:Anderson,1989. Gurvich,1978 pt2 p223. [g 4/99] + +- name: NH2 + composition: {H: 2, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-31182.40659, 475.424339, 1.372395176, 0.00630642972, -5.98789356e-06, 4.49275234e-09, -1.414073548e-12, 19289.39662, 15.40126885] + - [2111053.74, -6880.62723, 11.32305924, -0.001829236741, 5.64389009e-07, -7.88645248e-11, 4.07859345e-15, 65037.7856, -53.59155744] + note: Hf:Anderson,1989. Gurvich,1989 pt1 p349.Jacox,1998 p133. [g 3/01] + +- name: NH3 + composition: {H: 3, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-76812.2615, 1270.951578, -3.89322913, 0.02145988418, -2.183766703e-05, 1.317385706e-08, -3.33232206e-12, -12648.86413, 43.66014588] + - [2452389.535, -8040.89424, 12.71346201, -0.000398018658, 3.55250275e-08, 2.53092357e-12, -3.32270053e-16, 43861.9196, -64.62330602] + note: Gurvich,1989 pt1 p354 pt2 p219. Haar,1968. [tpis89] + +- name: NH2OH + composition: {H: 3, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-56175.8667, 1209.290057, -6.17959906, 0.0405311644, -5.19010554e-05, 3.59454458e-08, -9.93368164e-12, -12658.88352, 57.27932928] + - [4878285.05, -15336.04636, 22.2723999, -0.002514583678, 3.33958973e-07, -1.881744532e-11, 1.918174365e-16, 89230.2071, -126.9053624] + note: Hydroxylamine. Gurvich,1989 pt1 p368 pt2 p232. [tpis89] + +- name: 'NO' + composition: {N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-11439.16503, 153.6467592, 3.43146873, -0.002668592368, 8.48139912e-06, -7.68511105e-09, 2.386797655e-12, 9098.21441, 6.72872549] + - [223901.8716, -1289.651623, 5.43393603, -0.00036560349, 9.88096645e-08, -1.416076856e-11, 9.38018462e-16, 17503.17656, -8.50166909] + - [-957530354.0, 591243.448, -138.4566826, 0.01694339403, -1.007351096e-06, 2.912584076e-11, -3.29510935e-16, -4677501.24, 1242.081216] + note: Gurvich,1978,1989 pt1 p326 pt2 p203. [tpis89] + +- name: NOCl + composition: {Cl: 1, N: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [23088.35209, -549.598384, 7.73046336, -0.0050739109, 1.062996184e-05, -8.7932497e-09, 2.648180166e-12, 7389.89839, -13.18393021] + - [-613341.333, -391.929883, 9.13891722, -0.002605664613, 1.295687247e-06, -2.215378352e-10, 1.280394898e-14, 4517.32842, -23.07323335] + note: Gurvich,1989 pt1 p389. McBride,1992 METHOD PANDK. [g 4/99] + +- name: NO2 + composition: {N: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-56420.3878, 963.308572, -2.434510974, 0.01927760886, -1.874559328e-05, 9.14549773e-09, -1.777647635e-12, -1547.925037, 40.6785121] + - [721300.157, -3832.6152, 11.13963285, -0.002238062246, 6.54772343e-07, -7.6113359e-11, 3.32836105e-15, 25024.97403, -43.0513004] + note: Gurvich,1989 pt1 p332 pt2 p207. [g 4/99] + +- name: NO2Cl + composition: {Cl: 1, N: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8508.37034, -180.5383762, 3.78538856, 0.01414934934, -1.423946765e-05, 7.02822618e-09, -1.374688214e-12, 915.624647, 6.958904458] + - [-108677.3327, -1452.231167, 11.05656962, -0.000400009928, 9.10154304e-08, -1.036656913e-11, 4.78166481e-16, 6294.26732, -35.21239681] + note: Gurvich,1989 pt1 p391. McBride,1992 METHOD NRRAO1. [g 4/99] + +- name: NO3 + composition: {N: 1, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34053.9841, 226.6670652, -3.79308163, 0.041707327, -5.70991327e-05, 3.83415811e-08, -1.021969284e-11, 7088.1122, 42.73091713] + - [-394387.271, -824.426353, 10.61325843, -0.0002448749816, 5.40606032e-08, -6.19546675e-12, 2.870000149e-16, 8982.01173, -34.44666597] + note: Chase,1998 p1607. [j12/64] + +- name: N2 + composition: {N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [22103.71497, -381.846182, 6.08273836, -0.00853091441, 1.384646189e-05, -9.62579362e-09, 2.519705809e-12, 710.846086, -10.76003744] + - [587712.406, -2239.249073, 6.06694922, -0.00061396855, 1.491806679e-07, -1.923105485e-11, 1.061954386e-15, 12832.10415, -15.86640027] + - [831013916.0, -642073.354, 202.0264635, -0.03065092046, 2.486903333e-06, -9.70595411e-11, 1.437538881e-15, 4938707.04, -1672.09974] + note: Ref-Elm. Gurvich,1978 pt1 p280 pt2 p207. [tpis78] + +- name: N2O + composition: {N: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [41457.1488, -635.015062, 6.02874401, 0.000633511505, 2.503851759e-06, -2.869887956e-09, 9.20159671e-13, 11782.88623, -10.02149969] + - [301106.523, -2236.748283, 9.02146657, -0.000570730355, 1.204841455e-07, -1.336140302e-11, 6.03852425e-16, 20980.55049, -30.4927642] + note: Nitrous Oxide JANAF Dec. 1964 [J12/64] + +- name: NCN + composition: {C: 1, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-56346.807, 732.380458, -0.782140184, 0.01838552441, -1.950836491e-05, 1.035712021e-08, -2.208158483e-12, 55397.897, 29.05308985] + - [-164188.0975, -776.784075, 7.99998187, -0.0001659081508, 2.983403318e-08, -3.120157047e-12, 1.99269872e-16, 61844.2448, -21.4910882] + note: Hf:Gurvich,1991 pt1 p219. Jacox,1998 p180. [g 6/01] + +- name: N2H2 + composition: {H: 2, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-150400.5163, 2346.687716, -9.40543029, 0.032842998, -3.121920401e-05, 1.72128319e-08, -4.01453722e-12, 13193.84041, 78.3238263] + - [6217567.87, -17539.52096, 20.22730509, -0.000975729766, -4.20841674e-07, 1.117921171e-10, -7.62710221e-15, 137415.2574, -119.9559168] + note: Gurvich,1989 pt1 p356.Trans,cis,& 1,1 in equilibrium. [g 5/99] + +- name: NH2NO2 + composition: {H: 2, N: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45730.3506, 1201.365987, -8.10598411, 0.054027152, -6.43807445e-05, 4.02509792e-08, -1.02515419e-11, -9615.78516, 68.67353357] + - [1654040.575, -8125.22088, 20.21742772, -0.001244291821, 2.122804183e-07, -1.948359653e-11, 7.43935136e-16, 42308.2258, -101.6190179] + note: Aminyl Nitrite. Gurvich,1989 pt1 p370 pt2 p233. [tpis89] + +- name: N2H4 + composition: {H: 4, N: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-166075.6354, 3035.416736, -17.36889823, 0.0715983402, -8.8667993e-05, 5.79897028e-08, -1.530037218e-11, -3731.92723, 119.0002218] + - [3293486.7, -11998.50628, 21.04406814, -0.001399381724, 1.933173351e-07, -1.318016127e-11, 3.16640017e-16, 83484.337, -115.5751024] + note: Gurvich,1989 pt1 p360 pt2 p225. [g 4/99] + +- name: N2O3 + composition: {N: 2, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-92044.4417, 929.552015, 3.20366481, 0.01356473078, -6.26296607e-06, -1.402915559e-09, 1.43162093e-12, 3313.62208, 18.44430953] + - [778388.186, -4483.02466, 16.66668024, -0.002062143878, 5.30954171e-07, -6.19045122e-11, 2.692956658e-15, 33609.1245, -67.39212388] + note: Gurvich,1989 pt1 p338 pt2 p211. [g 4/99] + +- name: N2O4 + composition: {N: 2, O: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-38047.5144, 561.282889, -0.2083648324, 0.0388708782, -4.42241226e-05, 2.49881231e-08, -5.67910238e-12, -3310.79473, 29.6392484] + - [-458284.376, -1604.749805, 16.74102133, -0.000509138508, 1.14363467e-07, -1.316288176e-11, 5.97631662e-16, 4306.90052, -65.6945038] + note: Gurvich,1989 pt1 p342 pt2 p212. [tpis89] + +- name: N2O5 + composition: {N: 2, O: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [40078.2817, -876.967512, 10.55932981, 0.01394613859, -8.88434692e-06, 8.50043115e-10, 7.79155091e-13, 3038.962037, -23.8683186] + - [-53255.7896, -3109.277389, 20.36088958, -0.000995990114, 2.401398635e-07, -3.057161911e-11, 1.495915511e-15, 13369.57281, -82.98623341] + note: Gurvich,1989 pt1 p343 pt2 p213. [g 4/99] + +- name: N3 + composition: {N: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [33374.0679, -296.5683604, 3.31427915, 0.00672168536, -4.18112639e-06, 8.61844236e-10, 6.88335253e-14, 52988.4062, 5.312776486] + - [252926.4658, -2362.876591, 9.13526713, -0.000621287085, 1.324094351e-07, -1.47898964e-11, 6.72123047e-16, 64126.9539, -31.35825973] + note: Gurvich,1989 pt1 p325 pt2 p202. [tpis89] + +- name: N3H + composition: {H: 1, N: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3242.57606, 66.9266489, 1.766142217, 0.01487411419, -1.53908644e-05, 9.17230355e-09, -2.337205474e-12, 33920.697, 15.13752057] + - [1170469.241, -5102.45199, 12.7828891, -0.000840948716, 1.592142834e-07, -1.512289051e-11, 6.10290663e-16, 64283.4447, -55.13119108] + note: Gurvich,1989 pt1 p362 pt2 p226. [g 4/99] + +- name: O + composition: {O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-7953.6113, 160.7177787, 1.966226438, 0.00101367031, -1.110415423e-06, 6.5175075e-10, -1.584779251e-13, 28403.62437, 8.40424182] + - [261902.0262, -729.872203, 3.31717727, -0.000428133436, 1.036104594e-07, -9.43830433e-12, 2.725038297e-16, 33924.2806, -0.667958535] + - [177900426.4, -108232.8257, 28.10778365, -0.002975232262, 1.854997534e-07, -5.79623154e-12, 7.191720164e-17, 889094.263, -218.1728151] + note: D0(O2):Brix,1954. Moore,1976. Gordon,1999. [g 5/97] + +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-1998.85899, 93.0013616, 3.050854229, 0.001529529288, -3.157890998e-06, 3.31544618e-09, -1.138762683e-12, 2991.214235, 4.67411079] + - [1017393.379, -2509.957276, 5.11654786, 0.000130529993, -8.28432226e-08, 2.006475941e-11, -1.556993656e-15, 20196.40206, -11.01282337] + - [284723419.3, -185953.2612, 50.082409, -0.00514237498, 2.875536589e-07, -8.22881796e-12, 9.56722902e-17, 1468393.908, -402.355558] + note: 'D0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37. [g 4/02]' + +- name: O2 + composition: {O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-34255.6342, 484.700097, 1.119010961, 0.00429388924, -6.83630052e-07, -2.0233727e-09, 1.039040018e-12, -3391.45487, 18.4969947] + - [-1037939.022, 2344.830282, 1.819732036, 0.001267847582, -2.188067988e-07, 2.053719572e-11, -8.19346705e-16, -16890.10929, 17.38716506] + - [497529430.0, -286610.6874, 66.9035225, -0.00616995902, 3.016396027e-07, -7.4214166e-12, 7.27817577e-17, 2293554.027, -553.062161] + note: Ref-Elm. Gurvich,1989 pt1 p94 pt2 p9. [tpis89] + +- name: O3 + composition: {O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-12823.14507, 589.821664, -2.547496763, 0.02690121526, -3.52825834e-05, 2.312290922e-08, -6.04489327e-12, 13483.68701, 38.5221858] + - [-38696624.8, 102334.4994, -89.615516, 0.0370614497, -4.13763874e-06, -2.725018591e-10, 5.24818811e-14, -651791.818, 702.910952] + note: Gurvich,1989 pt1 p101 pt2 p15. [g 8/01] + +- name: P + composition: {P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [50.4086657, -0.763941865, 2.504563992, -1.381689958e-05, 2.245585515e-08, -1.866399889e-11, 6.227063395e-15, 37324.2191, 5.359303481] + - [1261794.642, -4559.83819, 8.91807931, -0.00438140146, 1.454286224e-06, -2.030782763e-10, 1.021022887e-14, 65417.2396, -39.15974795] + - [-22153925.45, -45669.1118, 28.37245428, -0.00448324404, 3.57941308e-07, -1.255311557e-11, 1.590290483e-16, 337090.576, -205.6960928] + note: Hf:Cox,1989. Martin,W.C.,1985. Gordon,1999. [g 5/97] + +- name: PCl + composition: {Cl: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34888.617, -560.311934, 6.26456848, -0.00318336437, 3.49532684e-06, -2.091034291e-09, 5.4187586e-13, 17746.53764, -8.074572148] + - [-347168.151, 993.555793, 3.39943027, 0.00040197117, 8.29558839e-08, -3.090212484e-11, 2.106384858e-15, 8433.59115, 10.64902238] + note: Gurvich,1989 pt1 p431 pt2 p282. [tpis89] + +- name: PCl2 + composition: {Cl: 2, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [51900.845, -1060.9042, 10.5854994, -0.00687991753, 7.62077318e-06, -4.53011547e-09, 1.11667166e-12, -3220.33118, -27.53518359] + - [-83498.3397, -26.2524947, 7.02036181, -8.38876868e-06, 1.89678474e-09, -2.21487992e-13, 1.04165355e-17, -8742.99368, -6.23402319] + note: Gurvich,1989 pt1 p432 pt2 p283. [tpis89] + +- name: PCl3 + composition: {Cl: 3, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [77177.4547, -1617.65086, 15.3608047, -0.0101107705, 1.10340834e-05, -6.47612102e-09, 1.57915114e-12, -29558.9364, -52.44338688] + - [-133307.693, -41.4588321, 10.0318606, -1.30194616e-05, 2.92291689e-09, -3.39186924e-13, 1.58642553e-17, -38003.3668, -20.50737678] + note: Gurvich,1989 pt1 p433 pt2 p285. [tpis89] + +- name: PCl5 + composition: {Cl: 5, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [102907.02, -2515.70746, 24.3011497, -0.0156461069, 1.70987303e-05, -1.00601143e-08, 2.46015879e-12, -37225.8237, -98.1633517] + - [-225590.689, -69.3854282, 16.0535963, -2.20215696e-05, 4.97139229e-09, -5.79986005e-13, 2.72597077e-17, -50342.3422, -48.7245487] + note: Gurvich,1989 pt1 p435 pt2 p286. [tpis89] + +- name: PH + composition: {H: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [22736.33198, -397.267406, 6.23369766, -0.0091817846, 1.523328123e-05, -1.085888585e-08, 2.929760547e-12, 28527.68404, -10.95191197] + - [781473.065, -3038.451204, 7.46748102, -0.001837522255, 7.1659477e-07, -1.142128853e-10, 6.17541056e-15, 45362.6018, -24.6729814] + note: Gurvich,1989 pt1 p420 pt2 p272. [tpis89] + +- name: PH2 + composition: {H: 2, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [15552.68372, -184.1602025, 4.89589604, -0.0034954366, 1.053418945e-05, -8.37756292e-09, 2.27076615e-12, 14098.39468, -2.210564792] + - [1127884.913, -4715.23825, 10.214983, -0.00116757382, 2.150542671e-07, -1.624213739e-11, 3.76622524e-16, 41830.7463, -42.3162325] + note: Gurvich,1989 pt1 p422 pt2 p273. [tpis89] + +- name: PH3 + composition: {H: 3, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-6384.32534, 405.756741, -0.1565680086, 0.01338380613, -8.27539143e-06, 3.024360831e-09, -6.42176463e-13, -2159.842124, 23.85561888] + - [1334801.106, -6725.46352, 14.45857073, -0.001639736883, 3.40921857e-07, -3.73627208e-11, 1.672947506e-15, 39103.2571, -71.9878119] + note: Chase,1998 p1348. [j 6/62] + +- name: PN + composition: {N: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-51032.0384, 820.292668, -1.392772765, 0.01287989789, -1.401425371e-05, 7.77563346e-09, -1.75153933e-12, 15732.2652, 32.51070633] + - [-249562.5593, 176.043883, 4.14412196, 0.0002478018097, -5.6748963e-08, 4.26364512e-12, 3.063920924e-16, 17703.17267, 1.325517397] + note: Gurvich,1989 pt1 p446 pt2 p299. [tpis89] + +- name: PO + composition: {O: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-68457.5406, 1141.295708, -2.77955606, 0.01678458047, -1.974879516e-05, 1.19260232e-08, -2.927460912e-12, -9847.74504, 41.84328297] + - [-336666.744, 622.935584, 3.56560546, 0.000651662072, -2.061770841e-07, 3.18441323e-11, -1.573691908e-15, -8939.79039, 6.954859188] + note: Gurvich,1989 pt1 p404 pt2 p258. [tpis89] + +- name: POCl3 + composition: {Cl: 3, O: 1, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [47937.8816, -1270.38828, 13.6771646, 0.0010826721, -1.73610406e-06, 8.46089064e-10, -1.17466133e-13, -65075.7188, -43.14705941] + - [-218593.797, -508.026968, 13.3778465, -0.000151073105, 3.34098678e-08, -3.83532976e-12, 1.77932988e-16, -70093.1509, -39.84746301] + note: Gurvich,1989 pt1 p436 pt2 p287. [tpis89] + +- name: PO2 + composition: {O: 2, P: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-63726.9822, 1036.741044, -2.877797967, 0.02278134083, -2.567920328e-05, 1.465060412e-08, -3.3879967e-12, -39935.4472, 44.2530938] + - [492621.099, -2605.465745, 9.51760561, -0.001180371565, 2.532912819e-07, -1.789964539e-11, 1.800381054e-16, -20288.84763, -29.69743125] + note: Gurvich,1989 pt1 p408 pt2 p260. [tpis89] + +- name: PS + composition: {P: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-768.97868, -46.3782407, 4.10464917, 0.001555262273, -2.315757288e-06, 1.661425178e-09, -4.6312384e-13, 17078.75808, 4.230652171] + - [-270272.9081, 888.354822, 3.16919012, 0.001022480817, -3.80374048e-07, 7.01986188e-11, -4.26912231e-15, 11215.10462, 11.47334049] + note: Gurvich,1989 pt1 p444 pt2 p298. [tpis89] + +- name: P2 + composition: {P: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [30539.2251, -324.617759, 4.02246381, 0.00323209479, -5.51105245e-06, 4.19557293e-09, -1.21503218e-12, 17969.1087, 1.645350331] + - [-780693.649, 2307.91087, 1.41174313, 0.00210823742, -7.36085662e-07, 1.25936012e-10, -7.07975249e-15, 1329.82474, 21.69741365] + note: Gurvich,1989 pt1 p398 pt2 p255. [tpis89] + +- name: P2O3 + composition: {O: 3, P: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-66457.5389, 758.090055, 0.988843677, 0.0285987873, -3.23114211e-05, 1.83452517e-08, -4.2124893e-12, -88200.3674, 26.89914458] + - [-217534.411, -1369.902, 14.0114296, -0.000402385696, 8.86834578e-08, -1.01565728e-11, 4.70435606e-16, -79227.57, -47.39487232] + note: Gurvich,1989 pt1 p410 pt2 p262. [tpis89] + +- name: P2O4 + composition: {O: 4, P: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-43760.9126, 490.510283, 0.964364937, 0.0388607358, -4.67550922e-05, 2.81262563e-08, -6.8244061e-12, -116899.779, 23.79582767] + - [-367011.486, -1638.42373, 17.2118861, -0.000482658015, 1.0644619e-07, -1.21961007e-11, 5.65065458e-16, -109043.593, -67.14276593] + note: Gurvich,1989 pt1 p411 pt2 p263. [tpis89] + +- name: P2O5 + composition: {O: 5, P: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-29991.5922, -45.9450659, 6.98748683, 0.0288330297, -3.10450953e-05, 1.64386868e-08, -3.4679423e-12, -138190.14, -3.400572711] + - [-324708.016, -2016.97508, 20.4869934, -0.000591064115, 1.30199302e-07, -1.49068294e-11, 6.90357341e-16, -130629.016, -80.31642952] + note: Gurvich,1989 pt1 p411 pt2 p264. [tpis89] + +- name: P3 + composition: {P: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [46933.5895, -864.358932, 8.73424753, 1.09453456e-05, -1.99857332e-06, 2.09675051e-09, -6.92288971e-13, 27748.4734, -20.63587261] + - [-125351.306, -83.0673462, 7.56195677, -2.47440395e-05, 5.45727693e-09, -6.24466057e-13, 2.88772422e-17, 23087.2228, -12.28310621] + note: Gurvich,1989 pt1 p402 pt2 p256. [tpis89] + +- name: P3O6 + composition: {O: 6, P: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [201449.3813, -3053.488073, 16.02114098, 0.043168899, -6.37654426e-05, 4.42286792e-08, -1.200020334e-11, -177650.3811, -65.5626789] + - [-878796.81, -1651.988071, 27.72258397, -0.00048593267, 1.067867708e-07, -1.218015776e-11, 5.61491196e-16, -190916.5548, -122.0665277] + note: Gurvich,1989 pt1 p412 pt2 p265. [tpis89] + +- name: P4 + composition: {P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [120514.185, -2345.71179, 17.7394655, -0.0145631497, 1.58759409e-05, -9.31471031e-09, 2.27149167e-12, 16088.4648, -70.88590647] + - [-185870.586, -62.8454689, 10.0484488, -1.98766885e-05, 4.48240844e-09, -5.22610367e-13, 2.45579129e-17, 3848.21092, -24.77297797] + note: Gurvich,1989 pt1 p402 pt2 p257. [tpis89] + +- name: P4O6 + composition: {O: 6, P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [376089.475, -5685.83262, 29.1422545, 0.0225153212, -4.51026963e-05, 3.58831269e-08, -1.05757206e-11, -168856.248, -145.1359851] + - [-1008997.24, -887.275399, 28.6606483, -0.000263601894, 5.81094072e-08, -6.64808696e-12, 3.07439193e-16, -199713.89, -128.1853821] + note: Gurvich,1989 pt1 p413 pt2 p266. [tpis89] + +- name: P4O7 + composition: {O: 7, P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [321858.696, -4871.44473, 24.54417068, 0.0401550955, -6.52419715e-05, 4.75655418e-08, -1.332975491e-11, -218451.7427, -118.1504792] + - [-1102947.375, -1511.077128, 32.109795, -0.000437180376, 9.51663961e-08, -1.075204176e-11, 4.91102568e-16, -242909.654, -147.3140859] + note: Gurvich,1989 pt1 p414 pt2 p267. [tpis89] + +- name: P4O8 + composition: {O: 8, P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [271932.6942, -4118.60039, 20.28714235, 0.0568541699, -8.40073963e-05, 5.82338906e-08, -1.57864716e-11, -260453.9703, -94.0716207] + - [-1173177.311, -2200.632995, 35.6301013, -0.000648984974, 1.429623989e-07, -1.635821725e-11, 7.57107076e-16, -278384.3144, -167.963696] + note: Gurvich,1989 pt1 p415 pt2 p268. [tpis89] + +- name: P4O9 + composition: {O: 9, P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [219991.6395, -3336.46494, 15.86413106, 0.0740245233, -0.0001034835052, 6.94443832e-08, -1.84073345e-11, -301874.2692, -69.9796767] + - [-1233696.783, -2917.032808, 39.1775711, -0.000873640298, 1.937914895e-07, -2.230510118e-11, 1.037248818e-15, -312963.7516, -189.717642] + note: Gurvich,1989 pt1 p416 pt2 p269. [tpis89] + +- name: P4O10 + composition: {O: 10, P: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [167014.2268, -2540.2433, 11.36853403, 0.0913781216, -0.0001231990626, 8.08103223e-08, -2.106787011e-11, -341015.191, -46.4343134] + - [-1337201.132, -3516.38233, 42.6040331, -0.001037406404, 2.287613089e-07, -2.620219946e-11, 1.213529528e-15, -345951.505, -211.5498906] + note: Gurvich,1989 pt1 p419 pt2 p271. [tpis89] + +- name: S + composition: {S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-317.484182, -192.4704923, 4.68682593, -0.0058413656, 7.53853352e-06, -4.86358604e-09, 1.256976992e-12, 33235.9218, -5.718523969] + - [-485424.479, 1438.830408, 1.258504116, 0.000379799043, 1.630685864e-09, -9.54709585e-12, 8.041466646e-16, 23349.9527, 15.59554855] + - [-130200541.4, 69093.6202, -11.76228025, 0.00160154085, -1.05053334e-07, 4.34182902e-12, -7.675621927e-17, -526148.503, 132.2195251] + note: 'Hf: Cox,1989 p22. Martin,W.C.,1990. Gordon,1999. [g 5/97]' + +- name: SCl + composition: {Cl: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [16130.51454, -560.624955, 8.06493113, -0.0091863264, 1.224205395e-05, -8.20956202e-09, 2.205087197e-12, 19977.3928, -16.9335441] + - [-94051.2345, 362.976085, 4.06995936, 0.0003034029742, -8.24830139e-08, 1.252700734e-11, -6.41746365e-16, 15231.11069, 6.014528409] + note: Chase,1998 p803. [j 6/78] + +- name: SCl2 + composition: {Cl: 2, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [57923.1183, -1062.447681, 10.37694738, -0.00613022902, 6.463486e-06, -3.67903805e-09, 8.73193165e-13, 1262.475821, -26.91769492] + - [-234103.9963, 428.756958, 6.47141539, 0.000317947674, -9.74748308e-08, 1.39331857e-11, -6.39479517e-16, -7210.4737, -2.774273151] + note: Chase,1998 p856. [j 6/78] + +- name: SH + composition: {H: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6389.43468, -374.796092, 7.54814577, -0.01288875477, 1.907786343e-05, -1.265033728e-08, 3.23515869e-12, 17429.02395, -17.60761843] + - [1682631.601, -5177.15221, 9.19816852, -0.002323550224, 6.54391478e-07, -8.46847042e-11, 3.86474155e-15, 48992.1449, -37.70400275] + note: D0:Continetti,1991. Gurvich,1989 pt1 p296 pt2 p179. [g10/01] + +- name: SN + composition: {N: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-68354.1235, 1147.567483, -2.877802574, 0.0172486432, -2.058999904e-05, 1.26136964e-08, -3.139030141e-12, 25641.43612, 42.24006964] + - [-483728.446, 1058.07559, 3.086198804, 0.000911136078, -2.764061722e-07, 4.15737011e-11, -2.128351755e-15, 23793.45477, 10.33222139] + note: Gurvich,1989 pt1 p392 pt2 p252. [tpis89] + +- name: SO + composition: {O: 1, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-33427.57, 640.38625, -1.006641228, 0.01381512705, -1.704486364e-05, 1.06129493e-08, -2.645796205e-12, -3371.29219, 30.93861963] + - [-1443410.557, 4113.87436, -0.538369578, 0.002794153269, -6.63335226e-07, 7.83822119e-11, -3.56050907e-15, -27088.38059, 36.15358329] + note: Gurvich,1989 pt1 p286 pt2 p173. [tpis89] + +- name: SO2 + composition: {O: 2, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-53108.4214, 909.031167, -2.356891244, 0.02204449885, -2.510781471e-05, 1.446300484e-08, -3.36907094e-12, -41137.5208, 40.45512519] + - [-112764.0116, -825.226138, 7.61617863, -0.000199932761, 5.65563143e-08, -5.45431661e-12, 2.918294102e-16, -33513.0869, -16.55776085] + note: Gurvich,1989 pt1 p288 pt2 p175. [tpis89] + +- name: SO2Cl2 + composition: {Cl: 2, O: 2, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6821.59239, -584.95692, 8.59675691, 0.01197228675, -1.3337607e-05, 7.126129e-09, -1.496150016e-12, -42307.8381, -16.52458363] + - [-237663.9109, -964.774041, 13.71469904, -0.0002850327057, 6.29350962e-08, -7.21784426e-12, 3.34684022e-16, -41900.7299, -44.81942575] + note: Chase,1998 p847. [j 6/71] + +- name: SO3 + composition: {O: 3, S: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-39528.5529, 620.857257, -1.437731716, 0.02764126467, -3.144958662e-05, 1.792798e-08, -4.12638666e-12, -51841.0617, 33.91331216] + - [-216692.3781, -1301.022399, 10.96287985, -0.000383710002, 8.46688904e-08, -9.70539929e-12, 4.49839754e-16, -43982.8399, -36.55217314] + note: Gurvich,1989 pt1 p292 pt2 p177. [tpis89] + +- name: S2 + composition: {S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [35280.9178, -422.215658, 4.67743349, 0.001724046361, -3.86220821e-06, 3.33615634e-09, -9.93066154e-13, 16547.67715, -0.7957279032] + - [-15881.28788, 631.548088, 2.449628069, 0.001986240565, -6.50792724e-07, 1.002813651e-10, -5.59699005e-15, 10855.08427, 14.58544515] + note: Gurvich,1989 pt1 p270 pt2 p165. [tpis89] + +- name: S2Cl2 + composition: {Cl: 2, S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [79749.7474, -1636.770024, 15.83744686, -0.01186906072, 1.413008027e-05, -8.48490393e-09, 1.981743887e-12, 3276.87242, -52.93745205] + - [632881.6, -3442.7058, 15.1963735, -0.002960877176, 6.88828437e-07, -7.99069253e-11, 3.69246606e-15, 15266.72656, -54.53315445] + note: Chase,1998 p859 6/78. [g12/00] + +- name: S2O + composition: {O: 1, S: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [10927.0331, -95.2309987, 3.14452543, 0.011768542, -1.58026684e-05, 1.03764504e-08, -2.70862226e-12, -7500.4719, 11.04169896] + - [-144213.979, -327.643013, 7.24428611, -9.7765383e-05, 2.1627127e-08, -2.48278222e-12, 1.15177875e-16, -7438.55393, -10.85180744] + note: Gurvich,1989 pt1 p293 pt2 p178. [tpis89] + +- name: S3 + composition: {S: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [72453.9574, -1162.146759, 9.95541368, -0.00415802622, 3.24177839e-06, -1.264648239e-09, 1.777450535e-13, 21462.75475, -25.87525865] + - [-111780.5401, -51.9790839, 7.03876084, -1.546804022e-05, 3.40834041e-09, -3.89686236e-13, 1.800860389e-17, 15254.06485, -7.610045099] + note: Gurvich,1989 pt1 p275 pt2 p167. [tpis89] + +- name: S4 + composition: {S: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [119866.4135, -2040.786521, 15.10235054, -0.0070411043, 5.350405e-06, -2.002348038e-09, 2.569940995e-13, 24109.09409, -55.03153238] + - [-206833.3537, -96.9615143, 10.0724321, -2.895047053e-05, 6.38780619e-09, -7.31176743e-13, 3.38226529e-17, 13211.0953, -23.44872237] + note: Gurvich,1989 pt1 p280 pt2 p168. [tpis89] + +- name: S5 + composition: {S: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [136137.0439, -2955.476536, 26.33358816, -0.0412580653, 7.05681403e-05, -5.61109533e-08, 1.6594572e-11, 26753.07046, -106.9711067] + - [-4038495.16, 8601.80388, 7.4437809, 0.001533393812, -2.532718676e-07, 2.145210795e-11, -7.21310268e-16, -46869.2542, 11.04229196] + note: Gurvich,1989 pt1 p281 pt2 p169. [tpis89] + +- name: S6 + composition: {S: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [97803.0721, -2568.47013, 24.67025557, -0.01619983175, 1.712334526e-05, -9.74629674e-09, 2.486964867e-12, 20378.88389, -101.4410309] + - [3686845.06, -7695.0179, 18.60721995, 0.002290382548, -1.219834021e-06, 2.060780798e-10, -1.190354318e-14, 60324.8648, -74.90245718] + note: Gurvich,1989 pt1 p282 pt2 p170. [tpis89] + +- name: S7 + composition: {S: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [123365.5613, -3200.54364, 30.15678887, -0.02197472483, 2.487892075e-05, -1.506049557e-08, 3.76892599e-12, 23900.05896, -127.5978171] + - [-272639.6041, -73.7321522, 19.05771987, -2.394575885e-05, 5.4426713e-09, -6.37966348e-13, 3.008212993e-17, 7308.45883, -61.59112428] + note: Gurvich,1989 pt1 p283 pt2 p171. [tpis89] + +- name: S8 + composition: {S: 8} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [314562.5719, -6116.51016, 48.7532754, -0.0624179465, 7.42183175e-05, -3.72644931e-08, 5.79942988e-12, 35738.9084, -228.8701977] + - [-8727921.13, 12216.27968, 22.09959617, -0.00349406483, 1.397604162e-06, -2.169815281e-10, 1.212304364e-14, -86581.1082, -64.35742508] + note: Gurvich,1989 pt1 p284 pt2 p172. [tpis89] + +- name: THDCPD,endo + composition: {C: 10, H: 16} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-814559.234, 16109.25033, -116.5956228, 0.426549868, -0.0005124678, 3.25785437e-07, -8.46138124e-11, -82028.4783, 648.516571] + - [12710135.66, -59318.3296, 109.5271737, -0.0107763126, 2.001458565e-06, -1.996262417e-10, 8.2617116e-15, 338153.872, -714.551882] + note: endo-tetrahydrodicyclopentadiene Zehe + Jaffe 12/2008 [g 12/0] + +- name: THDCPD,exo + composition: {C: 10, H: 16} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-827839.7, 16400.76052, -118.2600052, 0.431309724, -0.000519243903, 3.30561146e-07, -8.59439828e-11, -85009.8375, 658.996922] + - [12674643.02, -59208.8912, 109.4929253, -0.01077356223, 2.002350956e-06, -1.998415482e-10, 8.27529326e-15, 335825.372, -712.897239] + note: exo-tetrahydrodicyclopentadiene Zehe + Jaffe 12/2008 [g 12/0] + +- name: B + composition: {B: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [118.2394638, -0.0700991691, 2.500236159, -4.5842137e-07, 5.12318583e-10, -3.057217674e-13, 7.533815325e-17, 68483.5908, 4.20950192] + - [-107265.961, 322.530716, 2.126407232, 0.0002106579339, -5.93712916e-08, 7.37742799e-12, -2.282443381e-16, 66434.131, 6.87706967] + - [-415000131.0, 232957.6796, -47.2091371, 0.00487765596, -2.069413791e-07, 3.23351909e-12, -1.824076527e-18, -1802904.743, 443.961764] + note: Martin,J.M.L.,1998. Odintzova,1979. Gordon,1999. [g 9/98] + +- name: BBr + composition: {B: 1, Br: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [37960.935, -497.609602, 5.2670082, -3.74284019e-05, -1.13154437e-06, 1.261945702e-09, -4.28881188e-13, 30381.25367, -4.35340733] + - [253685.8027, -640.59095, 4.66682347, 0.000417548639, -2.963714868e-07, 7.51911954e-11, -4.83536832e-15, 31890.8434, -0.825587091] + note: Gurvich,1996a pt1 p91 pt2 p70. [g 9/98] + +- name: BBr2 + composition: {B: 1, Br: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [65165.5071, -902.959076, 8.0638178, 0.00112984901, -4.19548239e-06, 3.96565877e-09, -1.283029835e-12, 14704.66408, -13.36453164] + - [-419163.337, 415.768847, 7.14816983, -0.000568959075, 3.19544177e-07, -5.55317699e-11, 3.19113676e-15, 6118.98205, -5.50275962] + note: Gurvich,1996a pt1 p92 pt2 p71. [g 9/98] + +- name: BBr3 + composition: {B: 1, Br: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [39680.7369, -633.108716, 8.05455157, 0.0097775713, -1.614866025e-05, 1.216119883e-08, -3.51653961e-12, -23667.23308, -11.0609939] + - [-190104.6795, -150.3627687, 10.10999896, -4.32309511e-05, 9.40969619e-09, -1.06521847e-12, 4.88304877e-17, -27425.53062, -19.97496003] + note: Gurvich,1996a pt1 p93 pt2 p72. [tpis96] + +- name: BC + composition: {B: 1, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-39157.58, 728.453806, -1.552743361, 0.01552898673, -1.976857863e-05, 1.272066405e-08, -3.22998278e-12, 96449.1368, 32.48204466] + - [-2346280.674, 6450.7513, -2.619532384, 0.0033391605, -4.50802214e-07, 1.351919576e-11, 8.26510427e-16, 57866.8507, 50.37884876] + note: Gurvich,1996a pt1 p108 pt2 p86. [g 9/98] + +- name: BC2 + composition: {B: 1, C: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-29874.22175, 364.312658, 2.963469415, 0.00656175015, -3.53976724e-06, 1.927356029e-10, 3.118724866e-13, 93048.3573, 10.83424193] + - [1525485.889, -5987.86238, 14.08384855, -0.0037474998, 1.081927223e-06, -1.378744645e-10, 6.473822e-15, 131120.4013, -63.37215498] + note: Gurvich,1996a pt1 p109 pt2 p87. [g 9/98] + +- name: BCl + composition: {B: 1, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [22024.58989, -170.0511155, 3.066075869, 0.00559507018, -8.46087041e-06, 6.08473341e-09, -1.702889433e-12, 21974.02537, 6.388978917] + - [-74212.6254, 263.8090127, 3.60022765, 0.001018866266, -4.66618412e-07, 9.84900203e-11, -6.46881817e-15, 19127.2648, 5.235317877] + note: Gurvich,1996a pt1 p73 pt2 p51. [g 9/98] + +- name: BClOH + composition: {B: 1, Cl: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-28984.27288, 689.404658, -2.288138069, 0.0334942862, -4.72522598e-05, 3.32698131e-08, -9.22423886e-12, -32619.811, 39.76886651] + - [702773.844, -2857.391274, 10.9117584, -8.10770934e-05, -2.124440337e-08, 5.40991244e-12, -3.46415384e-16, -13072.21888, -35.85168799] + note: Gurvich,1996a pt1 p83 pt2 p61. [g 9/98] + +- name: BCl(OH)2 + composition: {B: 1, Cl: 1, H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [80726.2301, -859.461982, 2.705039614, 0.0387879962, -5.72173435e-05, 4.14585033e-08, -1.168536754e-11, -93799.1074, 7.134982695] + - [1423878.191, -5849.70407, 17.92165219, -0.0002009909087, -3.39343578e-08, 9.83856076e-12, -6.47267882e-16, -64742.6176, -81.00399519] + note: Gurvich,1996a pt1 p85 pt2 p62. [tpis96] + +- name: BCl2 + composition: {B: 1, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [35988.7942, -360.28265, 4.15768545, 0.0115287745, -1.816567395e-05, 1.341714418e-08, -3.84082286e-12, -6765.10705, 5.182311874] + - [350140.313, -1662.20359, 8.83953472, -0.000977254411, 2.467356248e-07, -2.501151018e-11, 8.72295456e-16, 568.290944, -21.48348344] + note: Gurvich,1996a pt1 p74 pt2 p52. [tpis96] + +- name: BCl2OH + composition: {B: 1, Cl: 2, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [20997.5517, -247.0699169, 2.578761742, 0.03120362393, -4.54531405e-05, 3.24201177e-08, -9.03982266e-12, -73090.2862, 12.73658611] + - [587811.379, -2982.969317, 14.00662004, -0.0001194189832, -1.269775742e-08, 4.42289219e-12, -3.004089365e-16, -58241.6807, -51.50858228] + note: Gurvich,1996a pt1 p86 pt2 p63. [tpis96] + +- name: BCl3 + composition: {B: 1, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [23929.70339, -414.037886, 5.48803526, 0.01648395682, -2.456196216e-05, 1.74387634e-08, -4.84522214e-12, -48394.6984, -1.675355198] + - [-241740.8819, -292.1539509, 10.2166848, -8.6236371e-05, 1.897792088e-08, -2.168726841e-12, 1.002154013e-16, -50748.3444, -25.46862377] + note: Gurvich,1996a pt1 p76 pt2 p53. [tpis96] + +- name: BF + composition: {B: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-52389.5473, 811.847664, -1.141614903, 0.01161249417, -1.175212617e-05, 6.01923278e-09, -1.238293129e-12, -17745.41998, 30.05086287] + - [-374638.978, 560.449391, 3.60918611, 0.000618721693, -1.77893877e-07, 2.426601527e-11, -9.39465158e-16, -18191.79292, 3.71660929] + note: Gurvich,1996a pt1 p56 pt2 p36. [g10/97] + +- name: BFCl + composition: {B: 1, Cl: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-23635.12735, 438.316898, 0.391809572, 0.01719990692, -2.139592424e-05, 1.337389186e-08, -3.37116469e-12, -36871.6659, 26.68102752] + - [-108630.9561, -523.343848, 7.29750474, -3.054410701e-05, -3.154598306e-08, 1.052290533e-11, -7.61543226e-16, -33058.9121, -11.86586595] + note: Gurvich,1996a pt1 p86 pt2 p64. [tpis96] + +- name: BFCl2 + composition: {B: 1, Cl: 2, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4402.55124, -157.1398929, 4.01632231, 0.01743396078, -2.25278906e-05, 1.433673443e-08, -3.64875558e-12, -78224.5262, 6.886094746] + - [-223361.3309, -644.060296, 10.47861848, -0.0001911892367, 4.22488779e-08, -4.84726692e-12, 2.247974725e-16, -77406.2648, -28.14630564] + note: Gurvich,1996a pt1 p88 pt2 p66. [tpis96] + +- name: BFOH + composition: {B: 1, F: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-75639.5367, 1354.838128, -5.64821011, 0.0387027466, -5.03765918e-05, 3.33959264e-08, -8.84782295e-12, -61944.4611, 58.0036282] + - [725131.809, -3215.62085, 11.17909777, -0.0001883881929, 2.57970808e-09, 2.6651581e-12, -2.186647438e-16, -37168.0808, -39.7846349] + note: Gurvich,1996a pt1 p71 pt2 p48. [g 9/98] + +- name: BF(OH)2 + composition: {B: 1, F: 1, H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [13818.00676, 252.9637004, -3.84455204, 0.0525514085, -7.19311773e-05, 4.94830991e-08, -1.345922496e-11, -128312.3258, 42.9365937] + - [1422037.64, -6257.29757, 18.22460686, -0.000322139645, -7.1267399e-09, 6.75869977e-12, -5.04255454e-16, -91862.5419, -85.2789505] + note: Gurvich,1996a pt1 p71 pt2 p49. [tpis96] + +- name: BF2 + composition: {B: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-67876.5176, 1085.903536, -3.023320961, 0.02326503687, -2.641444147e-05, 1.515620683e-08, -3.51855918e-12, -66409.1825, 44.3196831] + - [-115309.1296, -810.980012, 7.60270923, -0.0002409209242, 5.32847186e-08, -6.11879794e-12, 2.839984178e-16, -57962.2217, -16.55644047] + note: Gurvich,1996a pt1 p58 pt2 p37. [tpis96] + +- name: BF2Cl + composition: {B: 1, Cl: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4500.10125, -119.6284966, 3.19863514, 0.01743426933, -1.994070287e-05, 1.12513643e-08, -2.544020371e-12, -107677.9851, 10.08195015] + - [-206681.7398, -1024.447292, 10.75843981, -0.0003023235319, 6.67252147e-08, -7.6499419e-12, 3.5462245e-16, -104693.6725, -32.29995036] + note: Gurvich,1996a pt1 p87 pt2 p65. [tpis96] + +- name: BF2OH + composition: {B: 1, F: 2, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-7522.52165, 436.712169, -3.128973474, 0.0432395768, -5.78549404e-05, 3.88585813e-08, -1.038574523e-11, -134425.9458, 41.3917055] + - [576075.925, -3611.90019, 14.4689764, -0.0003028293733, 2.764337508e-08, -1.90549317e-13, -8.69497194e-17, -113358.9041, -58.9698151] + note: Gurvich,1996a pt1 p72 pt2 p50. [tpis96] + +- name: BF3 + composition: {B: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3465.584, 21.33198651, 1.641245191, 0.01993755064, -2.15011993e-05, 1.145669081e-08, -2.442285789e-12, -137945.5591, 16.25533544] + - [-181976.7014, -1405.347931, 11.03412258, -0.000410459105, 9.03127757e-08, -1.03305736e-11, 4.78055183e-16, -132313.6863, -37.3838608] + note: Gurvich,1996a pt1 p62 pt2 p39. [tpis96] + +- name: BH + composition: {B: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [20630.8255, -368.250252, 6.07133787, -0.00872832107, 1.458566459e-05, -1.036840401e-08, 2.779462579e-12, 54604.5992, -13.00392582] + - [-1098531.663, -174.5890126, 8.44242681, -0.00544019667, 2.718307052e-06, -4.83981221e-10, 2.868523222e-14, 50167.3567, -29.71030686] + note: Bauschlicher,1990. Gurvich,1996a pt1 p28 pt2 p19. [g12/99] + +- name: BHCl + composition: {B: 1, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [47632.7491, -442.001652, 3.97564588, 0.00854169876, -1.377785182e-05, 1.131521587e-08, -3.56965918e-12, 18222.78428, 3.028452399] + - [349999.172, -2238.404757, 8.71110605, -0.001088882906, 4.18930109e-07, -6.56871126e-11, 3.6200676e-15, 28412.40364, -25.89566225] + note: Gurvich,1996a pt1 p81 pt2 p58. [g 9/98] + +- name: BHCl2 + composition: {B: 1, Cl: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [44199.1481, -238.4739577, 1.356682235, 0.02517866897, -3.6329104e-05, 2.644335581e-08, -7.62504411e-12, -30038.77914, 17.87024616] + - [411099.606, -2858.027441, 11.79547506, -0.000632281797, 1.269551549e-07, -1.352862344e-11, 5.92165351e-16, -16172.8876, -42.17900972] + note: Gurvich,1996a pt1 p82 pt2 p60. [tpis96] + +- name: BHF + composition: {B: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-49083.6226, 961.076021, -2.919850316, 0.02149156633, -2.595677863e-05, 1.693492714e-08, -4.55364884e-12, -14669.25195, 41.6070931] + - [1184821.3, -4677.43518, 10.67328148, -0.001606366598, 3.7045347e-07, -3.79788275e-11, 1.432441145e-15, 18026.40937, -42.8593117] + note: Gurvich,1996a pt1 p68 pt2 p45. [g 9/98] + +- name: BHFCl + composition: {B: 1, Cl: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [576.116972, 304.215625, -0.980890036, 0.02803843648, -3.67673402e-05, 2.499824138e-08, -6.87342164e-12, -60502.0739, 31.32842092] + - [439077.892, -3137.181709, 12.00286161, -0.000715366934, 1.453878608e-07, -1.56519707e-11, 6.91007506e-16, -42323.6834, -44.66542881] + note: Gurvich,1996a pt1 p90 pt2 p69. [tpis96] + +- name: BHF2 + composition: {B: 1, F: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-83535.4028, 1616.659766, -8.16140567, 0.0415378679, -4.92106328e-05, 3.054165306e-08, -7.78681398e-12, -97480.6546, 70.3863075] + - [466087.696, -3728.10049, 12.44152658, -0.000890684319, 1.841732568e-07, -2.010774349e-11, 8.97919659e-16, -69781.4293, -51.0321804] + note: Gurvich,1996a pt1 p69 pt2 p47. [tpis96] + +- name: BH2 + composition: {B: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [28125.57296, -300.0083489, 4.824221, -0.0002186429819, 1.485457398e-06, 3.89373968e-10, -6.33162939e-13, 39919.8842, -5.04268285] + - [1360117.365, -4917.70449, 9.75897103, -0.000741587064, 1.269760019e-07, -1.187742442e-11, 4.68255251e-16, 68902.9266, -41.9049012] + note: Jacox,1994. Kolbuszewski,1996. Gurvich,1996a p32. [g 2/00] + +- name: BH2Cl + composition: {B: 1, Cl: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [16466.38117, 127.7320942, 0.1300268921, 0.01938143193, -2.316389616e-05, 1.607896164e-08, -4.66833765e-12, -11121.12215, 23.08500112] + - [1427215.437, -6265.56434, 13.82183005, -0.001313843556, 2.587131606e-07, -2.71384527e-11, 1.172827257e-15, 26393.87516, -63.99725308] + note: Gurvich,1996a pt1 p82 pt2 p59. [tpis96] + +- name: BH2F + composition: {B: 1, F: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-88379.2044, 1705.285929, -8.06124613, 0.0364318868, -4.15248255e-05, 2.620135756e-08, -6.93088641e-12, -47872.7341, 68.6208767] + - [1435082.111, -6625.32017, 14.09165008, -0.00142246906, 2.828724718e-07, -2.992498948e-11, 1.302618926e-15, -793.719267, -68.013564] + note: Gurvich,1996a pt1 p69 pt2 p46. [tpis96] + +- name: BH3 + composition: {B: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-66196.3507, 1262.658391, -4.6543559, 0.02461795131, -2.501537437e-05, 1.562330756e-08, -4.32394948e-12, 5667.58798, 46.6650462] + - [1855778.95, -8002.49237, 15.05692199, -0.001790456689, 3.6125111e-07, -3.86603591e-11, 1.698508879e-15, 59675.3707, -79.9404616] + note: Allendorf,1997. Jacox,1998 p212. Martin,J.M.L.,1992. [g 1/00] + +- name: BH4 + composition: {B: 1, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [27342.74578, -84.7361938, 1.551871695, 0.01439765491, -6.11115236e-06, -1.324417559e-10, 5.13300815e-13, 30220.48074, 12.50358328] + - [1354714.146, -7870.76275, 18.2617061, -0.001948275329, 4.07270689e-07, -4.4827109e-11, 2.014115885e-15, 74702.4949, -96.8608689] + note: Radical. Saxon,1993. Yu,1998. [g 5/00] + +- name: BH5 + composition: {B: 1, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-56030.7536, 1457.641959, -8.24503763, 0.0481747823, -5.5351047e-05, 3.57829959e-08, -9.7177575e-12, 3424.23893, 66.9588152] + - [2472199.159, -11103.39842, 22.43395706, -0.002121632568, 4.03899424e-07, -4.12191049e-11, 1.741706383e-15, 75617.4463, -124.3306259] + note: Schreiner,1994. [g 8/00] + +- name: BH3NH3 + composition: {B: 1, H: 6, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-181106.3598, 3010.341543, -15.24271135, 0.0621563775, -5.95988185e-05, 3.26742936e-08, -7.75124309e-12, -29342.78877, 108.7399608] + - [4354925.96, -18242.35232, 31.6299983, -0.00320824361, 5.88507545e-07, -5.80853553e-11, 2.3825786e-15, 94381.1803, -189.7865799] + note: Gurvich,1996a pt1 p106 pt2 p84. [tpis96] + +- name: BI + composition: {B: 1, I: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [35174.4953, -544.58193, 6.02751101, -0.002387237926, 2.244796277e-06, -1.110001347e-09, 2.280204403e-13, 40719.1013, -7.28804984] + - [2132872.626, -6283.68496, 11.23964343, -0.00325885675, 7.06428215e-07, -4.23006893e-11, -4.20807847e-16, 77976.3481, -46.6404261] + note: Gurvich,1996a pt1 p94 pt2 p73. [g 9/98] + +- name: BI2 + composition: {B: 1, I: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [66409.759, -1044.411994, 9.73419724, -0.00395255754, 3.16556778e-06, -1.273764644e-09, 1.879968132e-13, 32057.5089, -20.12407058] + - [-392402.223, 442.290235, 7.12962358, -0.000561963406, 3.18076052e-07, -5.53707972e-11, 3.1839597e-15, 22919.72638, -3.20179324] + note: Gurvich,1996a pt1 p95 pt2 p74. [g 9/98] + +- name: BI3 + composition: {B: 1, I: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [62431.1489, -1002.408628, 11.06650075, 0.001609588058, -5.14725025e-06, 4.73251402e-09, -1.512999796e-12, 5160.34815, -24.20687643] + - [-150617.6506, -81.6721061, 10.05937867, -2.319396215e-05, 5.01996673e-09, -5.65434963e-13, 2.580651348e-17, -426.168791, -16.17962779] + note: Gurvich,1996a pt1 p96 pt2 p75. [tpis96] + +- name: BN + composition: {B: 1, N: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45697.0758, 670.428607, 0.0361508908, 0.00733948751, -4.96903349e-06, 1.22903138e-09, 6.34028152e-14, 64854.6508, 25.39869896] + - [-227693.2705, -102.5649298, 4.41458681, 0.0002561670989, -1.612994942e-08, -6.52605293e-13, 5.74946612e-17, 67844.6513, -0.6778568656] + note: Gurvich,1996a pt1 p104 pt2 p83. [g 9/98] + +- name: BO + composition: {B: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-11662.16822, 92.1757939, 3.65549849, -0.00311854292, 9.00832983e-06, -8.01778999e-09, 2.472952292e-12, 873.828478, 4.48284739] + - [17886.00589, -630.901963, 4.5745284, 0.0001988001643, -9.70296348e-08, 1.870854291e-11, -1.030218131e-15, 4841.31109, -3.39889058] + - [-159269951.4, 121095.5629, -31.36823502, 0.00511003776, -3.46102074e-07, 1.148046833e-11, -1.504899225e-16, -934506.576, 302.6123907] + note: Gurvich,1996a pt1 p10 pt2 p8. [g 9/98] + +- name: BOCl + composition: {B: 1, Cl: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [70523.8064, -1315.301429, 11.30087727, -0.0120711205, 1.880516131e-05, -1.373823975e-08, 3.85489016e-12, -33553.991, -36.98462517] + - [155714.8487, -1446.254968, 8.50944805, -0.000385900738, 8.26226882e-08, -9.26102746e-12, 4.21999801e-16, -32035.8904, -23.72713292] + note: Gurvich,1996a pt1 p79 pt2 p55. [tpis96] + +- name: BOCl2 + composition: {B: 1, Cl: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7322.66736, -202.7726965, 4.16192409, 0.01733309456, -2.263908718e-05, 1.45227519e-08, -3.71959312e-12, -44144.4188, 6.52042411] + - [-229752.7041, -619.456793, 10.46075518, -0.0001841620739, 4.07121543e-08, -4.67224655e-12, 2.167237536e-16, -43715.3842, -27.43570215] + note: Gurvich,1996a pt1 p79 pt2 p56. [tpis96] + +- name: BOF + composition: {B: 1, F: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [72268.0265, -1131.38663, 8.81605452, -0.00462769457, 7.80129958e-06, -5.68120584e-09, 1.534732094e-12, -67111.1601, -25.47957229] + - [193702.0297, -1739.112297, 8.69565086, -0.000451889557, 9.59101908e-08, -1.067806769e-11, 4.84000766e-16, -63301.5239, -27.02458617] + note: Gurvich,1996a pt1 p65 pt2 p42. [tpis96] + +- name: BOF2 + composition: {B: 1, F: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7227.79413, 21.48783624, 1.157840301, 0.02250585296, -2.610731536e-05, 1.508824929e-08, -3.51836485e-12, -101399.5733, 20.10127136] + - [-220502.8861, -1254.23869, 10.9255138, -0.0003680144, 8.10716494e-08, -9.28127506e-12, 4.2975493e-16, -96804.4758, -34.8285333] + note: Gurvich,1996a pt1 p66 pt2 p43. [tpis96] + +- name: BOH + composition: {B: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-75214.1027, 1391.444703, -5.63033018, 0.02966358811, -3.83083518e-05, 2.550606424e-08, -6.79585721e-12, -8341.30028, 55.1769004] + - [844749.857, -3016.982887, 8.0838647, -0.0001609855388, -2.191830959e-09, 3.127133119e-12, -2.376665451e-16, 16476.98495, -26.03227947] + note: Gurvich,1996a pt1 p41 pt2 p24. [tpis96] + +- name: BO2 + composition: {B: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-41410.9064, 719.885461, -1.477629435, 0.02277415194, -2.786326934e-05, 1.718462069e-08, -4.27899144e-12, -41776.5769, 32.5845801] + - [-38344.5234, -956.326114, 8.20096278, -0.0002062130802, 9.87228899e-09, 8.15836676e-12, -7.52751966e-16, -34235.6402, -22.24772278] + note: Gurvich,1996a pt1 p14 pt2 p11. [g10/97] + +- name: B(OH)2 + composition: {B: 1, H: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1491.659222, 364.818484, -2.906006389, 0.0413683446, -5.78258422e-05, 4.06978356e-08, -1.126499791e-11, -53754.8366, 38.8853518] + - [1557023.406, -5784.71076, 14.87391235, -0.0001821804765, -3.80354164e-08, 1.030332746e-11, -6.68588983e-16, -18068.10301, -65.902689] + note: Gurvich,1996a pt1 p46 pt2 p28. [g 9/98] + +- name: B2 + composition: {B: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-151641.8096, 2630.168946, -13.81358321, 0.0521622519, -6.93049474e-05, 4.46941039e-08, -1.128496456e-11, 89952.5105, 98.1311849] + - [1094594.495, -2602.735739, 6.90945621, -0.000640594989, 1.951732355e-07, -2.555902119e-11, 1.053557323e-15, 118780.7611, -19.49045025] + note: Gurvich,1996a pt1 p8 pt2 p7. [g 9/98] + +- name: B2C + composition: {B: 2, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-41665.1987, 579.777952, 1.411017091, 0.01174705713, -1.066474425e-05, 4.71723262e-09, -7.97001326e-13, 91968.742, 17.69254387] + - [1159241.019, -4567.79881, 12.28672097, -0.002500830701, 6.40997985e-07, -6.93293577e-11, 2.672933741e-15, 122244.2137, -51.99066186] + note: Gurvich,1996a pt1 p110 pt2 p88. [g 9/98] + +- name: B2Cl4 + composition: {B: 2, Cl: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [42855.5513, -728.074881, 9.31576367, 0.02331629623, -3.51124761e-05, 2.464057658e-08, -6.73547996e-12, -58190.2324, -16.22083878] + - [-642798.703, 507.856299, 14.86725022, 2.026983515e-06, 6.27271881e-09, -1.218822573e-12, 7.24120841e-17, -68200.66, -41.39110669] + note: Gurvich,1996a pt1 p77 pt2 p54. [g10/97] + +- name: B2F4 + composition: {B: 2, F: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-59716.9564, 818.942544, -0.643767129, 0.0385896607, -4.31305319e-05, 2.404463223e-08, -5.39355935e-12, -179004.1225, 35.5217997] + - [38558.6589, -2928.842655, 17.92063736, -0.000952399827, 1.614708845e-07, -1.428613504e-11, 5.21873967e-16, -161305.1924, -71.8480325] + note: Gurvich,1996a pt1 p64 pt2 p41. [g10/97] + +- name: B2H + composition: {B: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [87755.7974, -1343.931564, 9.83209915, -0.00560713775, 5.73065105e-06, -2.266436197e-09, 1.97235208e-13, 100990.8698, -32.8246148] + - [617554.575, -2627.897466, 9.08490507, -0.000538941833, 1.0507147e-07, -1.092459556e-11, 4.68485466e-16, 109953.7555, -31.6402991] + note: Adams,1989. Yu,1998. [g 7/00] + +- name: B2H2 + composition: {B: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [142161.7322, -2138.011262, 13.17732399, -0.00894265807, 1.127804935e-05, -5.7878862e-09, 1.000813871e-12, 63723.1925, -53.4698274] + - [1240614.592, -5368.96502, 13.79292454, -0.001136749748, 2.245617156e-07, -2.361530467e-11, 1.022604572e-15, 85065.1149, -64.354613] + note: Curtiss,1989a. Yu,1998. [g 7/00] + +- name: B2H3 + composition: {B: 2, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [94251.4716, -1075.866284, 6.38399939, 0.01167858327, -1.429661252e-05, 1.128776882e-08, -3.68132506e-12, 46353.3508, -14.00002845] + - [1771506.902, -7872.26093, 17.89447015, -0.001709304785, 3.40957543e-07, -3.61454368e-11, 1.575671409e-15, 87377.1189, -90.5462946] + note: Adams,1989. Yu,1998. [g 6/00] + +- name: B2H3,db + composition: {B: 2, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [60640.1484, -752.446633, 5.58448384, 0.01080468494, -8.64903281e-06, 4.74833331e-09, -1.309096028e-12, 44917.923, -8.87368682] + - [1497731.017, -7219.31414, 17.50463766, -0.0015796988, 3.16410347e-07, -3.36722515e-11, 1.472919654e-15, 83243.4967, -87.7954926] + note: 2-Bridges. Adams,1989. Yu,1998. [g 7/00] + +- name: B2H4 + composition: {B: 2, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [40001.323, -307.1548876, 1.763071673, 0.02646361882, -3.066168202e-05, 2.163781936e-08, -6.49183541e-12, 25810.33714, 10.1526713] + - [2292078.842, -10598.32517, 22.68612155, -0.002363586598, 4.76217307e-07, -5.0901004e-11, 2.23391159e-15, 86385.9198, -124.6794566] + note: 1-Bridge. Ruscic,1989b. Curtiss,1989b. [g 8/00] + +- name: B2H4,db + composition: {B: 2, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-17814.96923, 571.604804, -2.763085348, 0.03125348696, -2.709524346e-05, 1.341728634e-08, -3.004352798e-12, 21581.38307, 36.7587294] + - [1886854.256, -10100.45614, 22.47110812, -0.002319968667, 4.73187996e-07, -5.11067303e-11, 2.262693782e-15, 82334.87, -123.7455797] + note: 2-Bridges.Ruscic,1989b. Curtiss,1989b. [g 7/00] + +- name: B2H5 + composition: {B: 2, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38309.6545, -40.6614805, -1.422523787, 0.0367459527, -3.85198971e-05, 2.44449444e-08, -6.82172294e-12, 30089.56452, 28.02425895] + - [2696691.012, -13200.19835, 27.35260413, -0.002961879012, 5.98499943e-07, -6.41374855e-11, 2.821187823e-15, 106452.4901, -155.9654379] + note: 1-Bridge. Ruscic,1989a. Trachtman,1990. [g 5/00] + +- name: B2H5,db + composition: {B: 2, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [14244.46027, 420.45582, -3.70045125, 0.036720531, -3.19350373e-05, 1.695013434e-08, -4.25703814e-12, 30466.84683, 42.4549582] + - [2571729.448, -13568.29858, 27.81376038, -0.00319236503, 6.56116526e-07, -7.12733394e-11, 3.16949265e-15, 110637.0527, -159.7214457] + note: 2-Bridges. Ruscic,1989a. Trachtman,1990. [g 5/00] + +- name: B2H6 + composition: {B: 2, H: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-10528.44558, 1041.795556, -8.96051886, 0.0549248088, -5.30519705e-05, 3.011904756e-08, -7.6887683e-12, -925.937435, 68.1259243] + - [2835765.414, -15676.00163, 32.2612233, -0.00373860973, 7.71880646e-07, -8.41445454e-11, 3.75222338e-15, 93583.7855, -192.0223395] + note: Hf:Gurvich,1996a pt1 p37. Yu,1998. Duncan,1985. [g 5/00] + +- name: B2O + composition: {B: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-56995.4676, 1018.000465, -2.636481947, 0.02746009279, -3.63243272e-05, 2.406890217e-08, -6.38412972e-12, 17038.74394, 38.5534611] + - [-162872.322, -387.628981, 7.78772352, -0.0001146822108, 2.528097612e-08, -2.893783941e-12, 1.339210475e-16, 22630.35354, -19.08513011] + note: Gurvich,1996a pt1 p19 pt2 p14. [g 9/98] + +- name: B2O2 + composition: {B: 2, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [81743.9169, -1732.702797, 16.05560926, -0.02160057288, 3.56685457e-05, -2.660198794e-08, 7.53183324e-12, -48996.329, -61.7270239] + - [460578.966, -2990.079203, 12.56764079, -0.000785097495, 1.672537624e-07, -1.86769478e-11, 8.48619067e-16, -40157.4815, -48.7441371] + note: Gurvich,1996a pt1 p19 pt2 p15. [tpis96] + +- name: B2O3 + composition: {B: 2, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [73796.1191, -1263.620592, 10.72681512, 0.000384138372, 5.97605838e-06, -6.55289135e-09, 2.123951064e-12, -96281.8314, -30.88078011] + - [390503.53, -3691.34821, 15.55502598, -0.000970764551, 2.068887872e-07, -2.310858356e-11, 1.050136734e-15, -82630.5441, -63.9086344] + note: Gurvich,1996a pt1 p25 pt2 p18. [tpis96] + +- name: B2(OH)4 + composition: {B: 2, H: 4, O: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-17287.17249, 849.591348, -8.71595957, 0.0936236261, -0.0001278784165, 8.81367116e-08, -2.400605571e-11, -156433.7133, 71.2016931] + - [2983925.656, -12074.69577, 31.6261057, -0.000516368244, -4.23209397e-08, 1.67197728e-11, -1.156366726e-15, -82809.7697, -165.3010498] + note: Gurvich,1996a pt1 p52 pt2 p33. [g 9/98] + +- name: B3H7,C2v + composition: {B: 3, H: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [108600.9469, -792.15368, -0.957736804, 0.0565611929, -6.4050345e-05, 4.28132296e-08, -1.227580455e-11, 24306.38819, 21.02582666] + - [3598592.14, -18637.01968, 39.9399883, -0.00427541016, 8.70535882e-07, -9.38510502e-11, 4.14786531e-15, 127215.4092, -237.9769856] + note: C2v symmetry. Stanton,1989b. [g 8/00] + +- name: B3H7,Cs + composition: {B: 3, H: 7} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [52981.6933, 407.174537, -9.63573053, 0.07944312, -9.30645682e-05, 6.10514735e-08, -1.685927691e-11, 17070.69083, 68.7396656] + - [3281576.45, -18110.96595, 39.6383246, -0.00417842411, 8.52682906e-07, -9.20960024e-11, 4.07649677e-15, 121362.2564, -235.7090217] + note: Cs symmetry. Stanton,1989b. [g 8/00] + +- name: B3H9 + composition: {B: 3, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [84832.149, -520.616304, -0.466570121, 0.0534698386, -4.15579682e-05, 1.944135439e-08, -4.54122735e-12, 18051.011, 21.10804198] + - [3863999.5, -22294.33407, 48.7504615, -0.00541844926, 1.125767651e-06, -1.233226406e-10, 5.52034818e-15, 142218.7123, -295.8240102] + note: Hf:McKee,1990. Stanton,1989a. [g 7/00] + +- name: B3N3H6 + composition: {B: 3, H: 6, N: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-155262.1082, 4010.21127, -33.824913, 0.1624575582, -0.0002065528647, 1.368862991e-07, -3.6734709e-11, -80512.534, 199.5000751] + - [3739245.17, -19412.38951, 44.4507003, -0.00321030805, 5.71746542e-07, -5.48669214e-11, 2.191943197e-15, 47584.2616, -264.1156625] + note: Borazole. Gurvich,1996a pt1 p107 pt2 p85. [tpis96] + +- name: B3O3Cl3 + composition: {B: 3, Cl: 3, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-42844.528, 1005.623966, -4.55651963, 0.0811796714, -0.0001038385803, 6.62142233e-08, -1.695748504e-11, -204090.7277, 54.66113803] + - [-741405.981, -2527.447455, 26.87263667, -0.000746338936, 1.64633411e-07, -1.886231553e-11, 8.73792631e-16, -192350.9858, -118.5636255] + note: Gurvich,1996a pt1 p80 pt2 p57. [tpis96] + +- name: B3O3FCl2 + composition: {B: 3, Cl: 2, F: 1, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-37191.2007, 867.374589, -4.09577846, 0.0781556397, -9.76703517e-05, 6.09761009e-08, -1.532880319e-11, -233138.3552, 51.98088158] + - [-716236.083, -2851.210308, 27.10953133, -0.000840091964, 1.852318684e-07, -2.121694694e-11, 9.82729156e-16, -220272.9252, -121.0679365] + note: Gurvich,1996a pt1 p89 pt2 p68. [tpis96] + +- name: B3O3F2Cl + composition: {B: 3, Cl: 1, F: 2, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-52770.1554, 1104.904696, -5.85418105, 0.079539431, -9.59266077e-05, 5.79985631e-08, -1.416698348e-11, -264040.0115, 60.71247222] + - [-681078.749, -3370.00902, 27.48953579, -0.000990544256, 2.18290844e-07, -2.49957348e-11, 1.157532106e-15, -247211.4785, -126.1501548] + note: Gurvich,1996a pt1 p89 pt2 p67. [tpis96] + +- name: B3O3F3 + composition: {B: 3, F: 3, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-72515.4978, 1400.996228, -7.9067162, 0.0821716185, -9.63315266e-05, 5.66819426e-08, -1.349024305e-11, -295346.1728, 70.0153683] + - [-662982.291, -3784.94687, 27.79526578, -0.001112096232, 2.450806704e-07, -2.80648498e-11, 1.299750466e-15, -274886.5475, -131.5605015] + note: Gurvich,1996a pt1 p67 pt2 p44. [tpis96] + +- name: B4H4 + composition: {B: 4, H: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [217179.1579, -2598.282557, 9.84544061, 0.0302630914, -4.12833416e-05, 3.089368344e-08, -9.35338426e-12, 50791.4348, -37.7075721] + - [1937200.886, -10781.85932, 28.79625241, -0.002401547707, 4.83775678e-07, -5.17049023e-11, 2.269138182e-15, 98365.9539, -156.1814117] + note: Yu,1998. Mach,1994. [g 8/00] + +- name: B4H10 + composition: {B: 4, H: 10} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-32966.0482, 2440.532922, -26.85332563, 0.1406499347, -0.0001586710574, 9.87459413e-08, -2.601426018e-11, -3091.924018, 158.9905532] + - [4030474.13, -25606.29762, 56.8723366, -0.00617856786, 1.280621032e-06, -1.400254585e-10, 6.25886656e-15, 150600.9087, -352.07142] + note: Wagman,1982 p123. McKee,1990. Dain,1981. [g 5/00] + +- name: B4H12 + composition: {B: 4, H: 12} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [71521.703, -159.0351575, -4.71977166, 0.088112289, -8.60494688e-05, 5.12353551e-08, -1.37986525e-11, 21941.86547, 41.878974] + - [6158360.8, -32020.8673, 66.604436, -0.00740636928, 1.512993908e-06, -1.635619071e-10, 7.24538514e-15, 205458.6275, -414.210686] + note: Shen,1993. Yu,1998. [g 5/00] + +- name: B5H9 + composition: {B: 5, H: 9} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [89984.7372, 104.2533357, -11.95549834, 0.1007310686, -9.86668021e-05, 5.29553518e-08, -1.232119583e-11, 8374.34178, 76.6309048] + - [3169017.62, -22825.03203, 55.1200898, -0.00556341142, 1.157837073e-06, -1.270332301e-10, 5.69426203e-15, 133445.2571, -337.106046] + note: Hf:Chase,1998 p303 3/65.McKee,1990.Beaudet,1988.Yu,1998. [g 6/00] + +- name: Br + composition: {Br: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [-3700.29391, 61.4521542, 2.092120721, 0.00137681887, -2.445566658e-06, 2.050975161e-09, -5.144249091e-13, 12425.08647, 8.9961662] + - [-4789717.4, 16920.51999, -20.24085357, 0.01395620355, -3.65623056e-06, 4.489781e-10, -2.122507526e-14, -92070.5496, 166.1695929] + - [-124024800.3, 70340.3473, -10.23087313, 0.001373755814, -7.47647348e-08, 2.160883187e-12, -2.659054603e-17, -556310.107, 122.6657143] + note: Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. [g 3/97] + +- name: BrCl + composition: {Br: 1, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [16532.91583, -357.876928, 5.70062216, -0.002201257188, 2.415146969e-06, -1.371032976e-09, 3.22780342e-13, 2252.619279, -4.155659669] + - [-128486.3067, -1138.379626, 7.9640408, -0.00343805667, 1.524999514e-06, -2.761469114e-10, 1.694450407e-14, 5938.26426, -19.25044389] + note: Gurvich,1989 pt1 p213 pt2 p112. [tpis89] + +- name: BrF + composition: {Br: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38361.4319, -518.461197, 5.45832705, -0.00056568431, -4.12131197e-07, 7.85991348e-10, -3.03616152e-13, -5595.53991, -4.9011295] + - [3771388.47, -12674.9343, 20.8055593, -0.0102635936, 3.30820359e-06, -4.90319225e-10, 2.64827508e-14, 70626.0972, -113.02536] + note: Gurvich,1989 pt1 p208 pt2 p109. [tpis89] + +- name: BrF3 + composition: {Br: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [111645.5127, -1959.42433, 15.26220126, -0.0079993623, 6.98203026e-06, -3.24275796e-09, 6.16475146e-13, -23453.41551, -55.226336] + - [-188653.224, -82.4523297, 10.06180694, -2.477319092e-05, 5.47857686e-09, -6.28265526e-13, 2.910628214e-17, -33868.0037, -22.98937369] + note: Gurvich,1989 pt1 p211 pt2 p110. [tpis89] + +- name: BrF5 + composition: {Br: 1, F: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [221136.6805, -4024.80922, 27.34900212, -0.01832254979, 1.721754649e-05, -8.75350863e-09, 1.860196959e-12, -35374.4767, -124.4296466] + - [-375764.764, -157.5896472, 16.11869838, -4.7764978e-05, 1.059755365e-08, -1.218527723e-12, 5.65753545e-17, -56672.668, -55.4083931] + note: Gurvich,1989 pt1 p212 pt2 p111. [tpis89] + +- name: BrO + composition: {Br: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [14554.31116, 122.5152439, -0.3058728672, 0.02117309202, -3.49426119e-05, 2.622639719e-08, -7.50805954e-12, 13891.49932, 25.27867438] + - [-2392612.795, 6932.79313, -2.513183892, 0.00344654456, -7.56953684e-07, 6.51429134e-11, -1.715768736e-15, -30844.99064, 53.6104836] + note: Chase,1996a. [j 3/96] + +- name: OBrO + composition: {Br: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34702.1323, -340.134182, 3.93225162, 0.01215938586, -1.901501702e-05, 1.398631495e-08, -3.99289976e-12, 18759.55788, 6.36123518] + - [-162450.466, -145.3689372, 7.10582213, -4.14136207e-05, 8.98183326e-09, -1.013712869e-12, 4.63513314e-17, 16500.75386, -9.11181792] + note: Chase,1996a. [j 3/96] + +- name: BrOO + composition: {Br: 1, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-44176.199, 495.963716, 3.23988495, 0.00594150211, -3.40269677e-06, -3.44477816e-11, 4.81195795e-13, 8815.22198, 16.07446878] + - [6172.48348, -658.504966, 7.48395533, -0.0001920530746, 4.22694617e-08, -4.83739261e-12, 2.23974132e-16, 14603.5347, -9.85038024] + note: Chase,1996a. [j 3/96] + +- name: BrO3 + composition: {Br: 1, O: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [106390.1881, -1501.928813, 9.70365743, 0.00813300076, -1.531857845e-05, 1.199117619e-08, -3.51274787e-12, 32331.3599, -27.3512543] + - [-282285.1113, -235.8973461, 10.17525279, -6.97845105e-05, 1.535701661e-08, -1.75445495e-12, 8.10410015e-17, 24011.4014, -25.88197197] + note: Chase,1996a. [j 3/96] + +- name: Br2 + composition: {Br: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [7497.04754, -235.0884557, 5.49193432, -0.002227573303, 2.932401703e-06, -1.954889514e-09, 5.31230789e-13, 3521.47505, -1.96415157] + - [-4311698.57, 11112.68634, -5.55577561, 0.00363051659, -2.754164226e-07, -6.21750676e-11, 7.37534162e-15, -70365.8416, 78.7847802] + note: Gurvich,1989 pt1 p200 pt2 p104. [tpis89] + +- name: BrBrO + composition: {Br: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [16174.98037, -246.4406776, 5.91285845, 0.00498035428, -8.09995825e-06, 6.07277626e-09, -1.753715313e-12, 19740.12093, 2.009704963] + - [-85371.0175, -64.8704607, 7.04715935, -1.843088186e-05, 3.99226786e-09, -4.50068795e-13, 2.055867395e-17, 18215.66655, -3.162186125] + note: Chase,1996a. [j 3/96] + +- name: BrOBr + composition: {Br: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [64050.6891, -1062.722566, 9.90786629, -0.00447049247, 3.91370107e-06, -1.805444867e-09, 3.36613255e-13, 16429.21537, -23.50319399] + - [-96866.6025, -39.5739527, 7.02943438, -1.171881908e-05, 2.576958549e-09, -2.941186078e-13, 1.357198784e-17, 10769.42321, -5.69777938] + note: Chase,1996a. [j 3/96] + +- name: CBr + composition: {Br: 1, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4324.44688, -159.6366559, 4.85785659, -0.000438943916, 4.40886363e-07, -2.281330618e-10, 5.44561822e-14, 58476.7725, 0.1351169646] + - [1021862.102, -3243.48436, 8.38822656, -0.002242155508, 6.98835537e-07, -9.71913437e-11, 4.71697624e-15, 78059.2406, -25.18386915] + note: Gurvich,1991 pt1 p157 pt2 p137. [tpis91] + +- name: CBr2 + composition: {Br: 2, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [72481.9784, -1128.26123, 9.82230338, -0.0038727481, 2.904819596e-06, -1.061380159e-09, 1.297474642e-13, 44377.716, -23.61121795] + - [-744143.141, 421.542783, 8.79679774, -0.002726562507, 1.336438546e-06, -2.304854483e-10, 1.337493953e-14, 33646.1814, -15.99565135] + note: Gurvich,1991 pt1 p159 pt2 p138. [tpis91] + +- name: CBr3 + composition: {Br: 3, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [85635.1626, -1275.764123, 11.17190031, 0.002341705749, -6.54067141e-06, 5.73671714e-09, -1.777823046e-12, 32432.1589, -27.66468801] + - [-192649.8949, -132.4072178, 10.09808665, -3.89504082e-05, 8.55044501e-09, -9.74749368e-13, 4.49424559e-17, 25415.76129, -18.66868947] + note: Gurvich,1991 pt1 p160 pt2 p139. [tpis91] + +- name: CBr4 + composition: {Br: 4, C: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [102308.3739, -1735.600709, 16.51317914, -0.003147664747, 2.924135486e-07, 1.360605681e-09, -6.43175865e-13, 15005.02543, -55.3647676] + - [-205978.5072, -104.8517002, 13.0777255, -3.086857556e-05, 6.77530981e-09, -7.72183754e-13, 3.55921824e-17, 5615.89394, -32.8378763] + note: Kudchadker,1975. [g 8/99] + +- name: CCl + composition: {C: 1, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [17070.70049, -14.63803497, 2.334108251, 0.00720209913, -1.034120045e-05, 7.2281067e-09, -1.985123755e-12, 51233.503, 12.00820386] + - [590050.763, -2075.31146, 6.88001723, -0.001294796228, 3.88313798e-07, -5.00698163e-11, 2.218229619e-15, 63589.2205, -16.10664472] + note: Hf:Kumaran,1997. Gurvich,1991 pt1 p106 pt2 p81. [g 8/99] + +- name: CClBr3 + composition: {Br: 3, C: 1, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [102159.6752, -1746.281176, 15.98215634, -0.001350975234, -2.330039129e-06, 3.20185627e-09, -1.150412393e-12, 13419.67771, -52.85079043] + - [-228270.9343, -127.7037936, 13.09470658, -3.76332671e-05, 8.2647156e-09, -9.42423756e-13, 4.34594076e-17, 3930.46331, -33.15414033] + note: Gurvich,1991 pt1 p171 pt2 p152. [tpis91] + +- name: CCl2 + composition: {C: 1, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [75096.2315, -1034.728559, 8.06170454, 0.001487134213, -4.56481711e-06, 3.95488581e-09, -1.166197091e-12, 30524.09293, -17.39691692] + - [-6437455.17, 19584.13353, -16.04038625, 0.01238833906, -3.013367274e-06, 3.47346892e-10, -1.553272793e-14, -99612.4216, 155.6949315] + note: Hf:Kumaran,1997. Jacox,1994. Shin,1990. [g 8/99] + +- name: CCl2Br2 + composition: {Br: 2, C: 1, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [101849.5619, -1740.854039, 15.21338304, 0.00112825651, -5.87540549e-06, 5.65988697e-09, -1.821576512e-12, 6918.57219, -50.15385819] + - [-255334.7012, -159.8005477, 13.1186093, -4.71744387e-05, 1.036912808e-08, -1.183321687e-12, 5.46061269e-17, -2588.63698, -34.61705319] + note: Gurvich,1991 pt1 p170 pt2 p151. [tpis91] + +- name: CCl3 + composition: {C: 1, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [34144.7165, -554.796973, 6.84554439, 0.01242006495, -2.036896881e-05, 1.554979993e-08, -4.56894011e-12, 9388.56882, -7.143598465] + - [-542757.254, 680.902062, 9.04772362, 0.0001324277766, 6.30126304e-08, -2.6566392e-11, 2.105668053e-15, 386.621615, -15.28745849] + note: Hf:Hudgens,1991. TRC(12/93) tuv7270. [n12/93] + +- name: CCl3Br + composition: {Br: 1, C: 1, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [104966.8463, -1793.828482, 14.89250892, 0.00239712831, -7.78961547e-06, 7.01661711e-09, -2.196069746e-12, 910.134931, -50.58348139] + - [-277232.4186, -184.0310333, 13.13673812, -5.44391001e-05, 1.197658923e-08, -1.367818632e-12, 6.31616479e-17, -8895.85769, -36.69528209] + note: Gurvich,1991 pt1 p169 pt2 p150. [tpis91] + +- name: CCl4 + composition: {C: 1, Cl: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [109338.5626, -1861.731846, 14.49632467, 0.00394948516, -1.010805379e-05, 8.64551417e-09, -2.642368852e-12, -4948.00623, -51.8028475] + - [-304307.8255, -216.8170491, 13.16132386, -6.43112489e-05, 1.416482497e-08, -1.61934332e-12, 7.48397435e-17, -15123.2007, -39.968443] + note: Gurvich,1991 pt1 p111 pt2 p84. [tpis91] + +- name: CF + composition: {C: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45827.8668, 797.263589, -1.364936319, 0.01312359375, -1.457012892e-05, 8.25327668e-09, -1.896351845e-12, 24382.5962, 32.4806528] + - [-132980.71, -121.4340891, 4.45241362, 0.0001293786948, -3.67055059e-08, 6.59021239e-12, -3.73126161e-16, 28159.34108, -0.664046873] + note: Hf:TRC(6/88) w6950. Gurvich,1991 pt1 p74 pt2 p55. [tpis91] + +- name: CFBr3 + composition: {Br: 3, C: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [51492.4428, -936.479664, 10.44260886, 0.01205370047, -1.876290291e-05, 1.344488618e-08, -3.73054576e-12, -12432.46293, -23.63948551] + - [-272915.8956, -332.816465, 13.24822519, -9.92707754e-05, 2.193640054e-08, -2.515424945e-12, 1.165680878e-16, -17301.85479, -36.2681843] + note: Gurvich,1991 pt1 p166 pt2 p146. [tpis91] + +- name: CFCl + composition: {C: 1, Cl: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [15419.97945, -82.7403981, 2.501701822, 0.01390738086, -1.8957347e-05, 1.261934581e-08, -3.33345382e-12, 2411.755114, 13.31517094] + - [-268163.0077, -2.328091539, 6.83463383, 0.0001565270633, -5.96775516e-08, 9.82092446e-12, -5.05889721e-16, 301.7669604, -9.005085129] + note: Hf:Gurvich,1991 pt1 p135 pt2 p107. Jacox,1994. [g 9/99] + +- name: CFClBr2 + composition: {Br: 2, C: 1, Cl: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [58987.9974, -1050.714861, 10.39349401, 0.01273690622, -1.999097478e-05, 1.43820423e-08, -4.00013035e-12, -18377.99602, -24.17479131] + - [-296081.1596, -353.12762, 13.26346169, -0.0001053860298, 2.32908508e-08, -2.670979639e-12, 1.237844667e-16, -23875.94306, -36.84977271] + note: Gurvich,1991 pt1 p175 pt2 p158. [tpis91] + +- name: CFCl2 + composition: {C: 1, Cl: 2, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [26113.98792, -335.35659, 4.09467308, 0.01960244711, -2.762775193e-05, 1.880124302e-08, -5.0474103e-12, -12512.98871, 6.870882561] + - [-265311.8323, -446.972417, 10.33334881, -0.0001333673368, 2.948755634e-08, -3.3833062e-12, 1.568746348e-16, -13931.60489, -25.56817972] + note: Gurvich,1991 pt1 p138 pt2 p110. [tpis91] + +- name: CFCl2Br + composition: {Br: 1, C: 1, Cl: 2, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [65299.5922, -1135.235485, 10.09526872, 0.01401380147, -2.191705096e-05, 1.573404132e-08, -4.36934034e-12, -25044.88145, -24.51093103] + - [-321545.505, -388.412962, 13.28990796, -0.0001160048581, 2.564498787e-08, -2.941639768e-12, 1.363542881e-16, -30974.21144, -38.71356695] + note: Gurvich,1991 pt1 p175 pt2 p157. [tpis91] + +- name: CFCl3 + composition: {C: 1, Cl: 3, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [74001.74, -1252.282466, 10.01327229, 0.01475107601, -2.315635251e-05, 1.664207025e-08, -4.62292996e-12, -30205.08601, -27.08387087] + - [-345046.478, -417.782145, 13.31196736, -0.0001248759531, 2.761391353e-08, -3.16820764e-12, 1.468834601e-16, -36740.6719, -41.56886057] + note: Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p140 pt2 p112. [g 7/99] + +- name: CF2 + composition: {C: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-37970.2627, 873.180003, -3.46019157, 0.02746253741, -3.4746219e-05, 2.204470693e-08, -5.62175085e-12, -27467.97157, 44.5677807] + - [-108642.8547, -585.498914, 7.01864895, 0.000392918615, -2.603822675e-07, 6.14219639e-11, -4.17283326e-15, -21529.45157, -13.56143285] + note: Hf:TRC(6/88) w6950. Jacox,1998. [g 9/99] + +- name: CF2Br2 + composition: {Br: 2, C: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12614.04028, -281.5725114, 5.09803213, 0.02502548939, -3.43885319e-05, 2.297615553e-08, -6.08016143e-12, -46427.6375, 3.094167118] + - [-332766.93, -618.435249, 13.46170049, -0.0001849172548, 4.09259134e-08, -4.69981043e-12, 2.180811799e-16, -47151.8661, -41.0536924] + note: Gurvich,1991 pt1 p166 pt2 p145. [tpis91] + +- name: CF2Cl + composition: {C: 1, Cl: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [8914.55835, -17.68816959, 1.607015025, 0.02473626554, -3.27073894e-05, 2.12635183e-08, -5.50983111e-12, -34273.0625, 19.2968069] + - [-280234.6654, -686.031485, 10.51143635, -0.0002046954963, 4.52889718e-08, -5.20022903e-12, 2.41297145e-16, -33081.7948, -28.74899785] + note: Gurvich,1991 pt1 p136 pt2 p108. [tpis91] + +- name: CF2ClBr + composition: {Br: 1, C: 1, Cl: 1, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [26966.99365, -467.883227, 5.24480942, 0.02530121349, -3.50844352e-05, 2.354353958e-08, -6.24616113e-12, -51983.8273, 0.8532887803] + - [-359282.884, -653.928359, 13.48831524, -0.0001956099469, 4.32977597e-08, -4.97264437e-12, 2.30757505e-16, -53651.4117, -42.24913908] + note: Gurvich,1991 pt1 p173 pt2 p156. [tpis91] + +- name: CF2Cl2 + composition: {C: 1, Cl: 2, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38412.5875, -613.949982, 5.26966719, 0.02574105783, -3.58737648e-05, 2.41160013e-08, -6.4022369e-12, -57845.4133, -1.957454856] + - [-382744.855, -693.37748, 13.51791274, -0.0002075114435, 4.59402161e-08, -5.2768746e-12, 2.449037044e-16, -60215.2777, -44.79580046] + note: Hf:TRC(6/89) w7350.Gurvich,1991 pt1 p139 pt2 p111. [g 7/99] + +- name: CF3 + composition: {C: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-29783.07106, 715.367883, -3.49818538, 0.0359545799, -4.50797443e-05, 2.82180845e-08, -7.09804702e-12, -60599.9703, 45.0259264] + - [-299730.5557, -1046.989457, 10.77923191, -0.0003116087076, 6.89135143e-08, -7.91122564e-12, 3.67059302e-16, -54253.044, -34.1703879] + note: Hf:TRC(6/88) w6950. Jacox,1998. [g 8/99] + +- name: CF3Br + composition: {Br: 1, C: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-5439.48901, 124.361519, 0.923194195, 0.0348104438, -4.54964549e-05, 2.932836552e-08, -7.54800036e-12, -80233.9676, 22.32999096] + - [-383408.851, -971.90933, 13.72477396, -0.0002901710612, 6.4218922e-08, -7.37568877e-12, 3.42315425e-16, -77653.0631, -47.1736721] + note: Gurvich,1991 pt1 p165 pt2 p144. [tpis91] + +- name: CF3Cl + composition: {C: 1, Cl: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [14994.09978, -136.5768572, 1.45291237, 0.0340476507, -4.47377764e-05, 2.888115112e-08, -7.43417133e-12, -85471.6664, 17.27327095] + - [-406604.212, -1022.626507, 13.76252628, -0.0003052722979, 6.75596604e-08, -7.75931525e-12, 3.60119229e-16, -84105.5937, -49.13411939] + note: Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p137 pt2 p109. [g 7/99] + +- name: CF4 + composition: {C: 1, F: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [9817.4585, 116.3343483, -1.288338636, 0.0395956691, -4.99624421e-05, 3.125339346e-08, -7.84170032e-12, -113850.2297, 29.38656548] + - [-416445.678, -1414.797167, 14.05124837, -0.000419909386, 9.27892161e-08, -1.06457583e-11, 4.93709968e-16, -109469.1149, -54.87105] + note: Hf:TRC(12/94) w6520. Gurvich,1991 pt1 p79 pt2 p58. [g 7/99] + +- name: CHBr3 + composition: {Br: 3, C: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [43465.7686, -499.963442, 5.62022211, 0.02079346321, -2.921336328e-05, 2.066942448e-08, -5.78122091e-12, 2627.830062, 1.247904015] + - [627423.495, -3378.7111, 14.87852612, -0.000593274527, 1.082421577e-07, -1.061012665e-11, 4.31915245e-16, 18772.34659, -53.1190965] + note: Kudchadker,1975. [g 8/99] + +- name: CHCl + composition: {C: 1, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-269991.2334, 4351.19973, -22.75911813, 0.0755062176, -9.07199797e-05, 5.25697186e-08, -1.189769182e-11, 14168.6268, 152.0980812] + - [-954806.19, 2174.413794, 4.86764537, 0.000832164186, -1.536948638e-07, 1.529236537e-11, -6.59615936e-16, 18801.2181, 2.674761385] + note: Hf:TRC(12/93) w7270.Gurvich,1991. Jacox,1998. [g 9/99] + +- name: CHClBr2 + composition: {Br: 2, C: 1, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38153.8025, -408.417511, 4.63924402, 0.02325990646, -3.22298886e-05, 2.254671151e-08, -6.25650774e-12, 1483.809044, 6.175235281] + - [604286.53, -3438.24101, 14.94162631, -0.000622842797, 1.153724426e-07, -1.147291377e-11, 4.73348286e-16, 18224.60958, -54.07258924] + note: Gurvich,1991 pt1 p173 pt2 p155. [tpis91] + +- name: CHCl2 + composition: {C: 1, Cl: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [56385.5613, -656.245542, 6.06881802, 0.0097441226, -1.275310131e-05, 8.55238672e-09, -2.2315827e-12, 13304.47798, -4.533535456] + - [884939.371, -3526.96973, 11.86372153, -0.000500237612, 6.1338604e-08, -1.885433405e-12, -1.234221421e-16, 30711.36475, -40.88905858] + note: TRC(12/93) tuvw7270. [n12/93] + +- name: CHCl2Br + composition: {Br: 1, C: 1, Cl: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [32940.2265, -327.530117, 3.77323524, 0.02536466143, -3.47266699e-05, 2.404666618e-08, -6.62173093e-12, -5425.56508, 9.433412004] + - [592487.644, -3509.47561, 14.99349593, -0.000643306257, 1.198581809e-07, -1.198476716e-11, 4.96994807e-16, 11972.51405, -56.02687781] + note: Gurvich,1991 pt1 p172 pt2 p154. [tpis91] + +- name: CHCl3 + composition: {C: 1, Cl: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [33953.3329, -304.7428785, 2.923672263, 0.02830547858, -3.71242469e-05, 2.551365915e-08, -6.98765955e-12, -12350.63157, 11.15556408] + - [613605.274, -3715.08717, 15.10777247, 0.0002362584336, 1.297140438e-07, -1.267494791e-11, 5.25902231e-16, 6203.31345, -59.92576539] + note: Gurvich,1991 pt1 p127 pt2 p98. [g 7/99] + +- name: CHF + composition: {C: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-78685.8583, 1300.218466, -3.94768525, 0.02114995848, -2.239962738e-05, 1.283155181e-08, -2.904778136e-12, 5824.38972, 47.8545377] + - [3994085.42, -7962.7562, 6.75559509, 0.00494983657, -2.101763812e-06, 3.34823295e-10, -1.88682505e-14, 67061.3494, -23.81240379] + note: Hf:TRC(6/88) w695. Jacox,1998. [g 8/99] + +- name: CHFBr2 + composition: {Br: 2, C: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-18201.9798, 436.224967, -0.373385417, 0.033886314, -4.37129853e-05, 2.889569295e-08, -7.68391511e-12, -24656.11586, 33.2047879] + - [593575.163, -3742.65658, 15.17184031, -0.000715803903, 1.360636972e-07, -1.385897355e-11, 5.84420911e-16, -2347.676027, -57.6578343] + note: Gurvich,1991 pt1 p168 pt2 p149. [tpis91] + +- name: CHFCl + composition: {C: 1, Cl: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-71130.0851, 1377.872745, -6.48461724, 0.0389097249, -4.80073522e-05, 3.073300019e-08, -7.98285341e-12, -17517.93745, 63.73895867] + - [662216.358, -3809.00798, 12.23880469, -0.000746718275, 1.43476785e-07, -1.475406631e-11, 6.27378068e-16, 10189.87746, -46.58365563] + note: Gurvich,1991 pt1 p147 pt2 p121. [tpis91] + +- name: CHFClBr + composition: {Br: 1, C: 1, Cl: 1, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-19592.40614, 490.172327, -1.259408503, 0.0361770847, -4.65424496e-05, 3.065240659e-08, -8.1239036e-12, -31399.00705, 37.10450945] + - [580011.751, -3823.33785, 15.22809062, -0.000737390631, 1.407097155e-07, -1.438245319e-11, 6.08386715e-16, -8552.2499, -59.03677705] + note: Gurvich,1991 pt1 p176 pt2 p159. [tpis91] + +- name: CHFCl2 + composition: {C: 1, Cl: 2, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-17349.59015, 492.49132, -1.854635884, 0.0378278628, -4.86334304e-05, 3.19719763e-08, -8.45905799e-12, -37887.4927, 38.01530544] + - [564011.302, -3887.0833, 15.27760246, -0.000757648742, 1.452498792e-07, -1.490796515e-11, 6.3289985e-16, -14847.36185, -61.67535516] + note: Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p149 pt2 p124. [g 7/99] + +- name: CHF2 + composition: {C: 1, F: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-146969.0117, 2553.397313, -13.0262763, 0.0543812846, -6.71341879e-05, 4.28765173e-08, -1.110824216e-11, -41793.7216, 99.3993025] + - [552680.655, -3696.00917, 12.08610573, -0.00064985881, 1.12084622e-07, -9.81414701e-12, 3.34919239e-16, -9437.06842, -47.044162] + note: TRC(6/88) tuvw6950. [n 6/88] + +- name: CHF2Br + composition: {Br: 1, C: 1, F: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-77145.1016, 1422.544046, -6.68439365, 0.0473838915, -5.83058875e-05, 3.69572047e-08, -9.49548528e-12, -58785.0093, 66.0863909] + - [576770.684, -4177.71608, 15.50150581, -0.000849014729, 1.657177491e-07, -1.727828054e-11, 7.43562723e-16, -29661.47348, -63.4938014] + note: Gurvich,1991 pt1 p168 pt2 p148. [tpis91] + +- name: CHF2Cl + composition: {C: 1, Cl: 1, F: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-72405.7941, 1365.510973, -7.15322208, 0.0485498797, -5.94878167e-05, 3.75096619e-08, -9.58952442e-12, -65659.328, 66.5721223] + - [562949.373, -4298.67305, 15.58191398, -0.000878927848, 1.720248689e-07, -1.797910869e-11, 7.7533917e-16, -36340.6716, -66.1126148] + note: Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p148 pt2 p123. [g 7/99] + +- name: CHF3 + composition: {C: 1, F: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-109513.226, 2042.273879, -11.66213079, 0.0578580777, -6.85713506e-05, 4.21211838e-08, -1.053196888e-11, -93954.7005, 89.3592065] + - [568523.202, -4728.3617, 15.86728516, -0.000738234865, 1.970841706e-07, -2.062115571e-11, 8.97059964e-16, -59231.9637, -71.6127322] + note: Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p97 pt2 p72. [g 8/99] + +- name: CHI3 + composition: {C: 1, H: 1, I: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [52529.2359, -724.216647, 8.01862334, 0.01470995487, -2.163843469e-05, 1.594571452e-08, -4.60143796e-12, 26781.86915, -8.60505484] + - [629420.543, -3184.06157, 14.79622178, -0.00057495555, 1.062025541e-07, -1.052804696e-11, 4.32972002e-16, 41036.098, -49.0135739] + note: Kudchadker,1975. [g 8/99] + +- name: CH2Br2 + composition: {Br: 2, C: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4797.30801, 361.385924, -1.819592338, 0.0347704834, -4.49854618e-05, 3.068623685e-08, -8.43484634e-12, -4481.49706, 38.2712359] + - [1528284.441, -6673.41495, 16.70213316, -0.001166351237, 2.122634493e-07, -2.07547224e-11, 8.4285777e-16, 36007.0664, -74.4806549] + note: Kudchadker, 1975. [g 8/99] + +- name: CH2Cl + composition: {C: 1, Cl: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-31885.8563, 633.316321, -1.164065495, 0.0216058608, -2.545462163e-05, 1.693887757e-08, -4.6600786e-12, 10201.4254, 32.30835289] + - [1662438.334, -6441.12572, 13.59753722, -0.00114053681, 2.087760159e-07, -2.052347186e-11, 8.37577227e-16, 52129.0612, -61.48586271] + note: Hf:TRC(12/93) w7270. Gurvich,1991 pt1 p122. Jacox,1998. [g12/99] + +- name: CH2ClBr + composition: {Br: 1, C: 1, Cl: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-13079.48755, 645.586038, -3.57734991, 0.0383368723, -4.86425205e-05, 3.26162233e-08, -8.85287739e-12, -9402.27253, 47.48806758] + - [1525016.309, -6823.33416, 16.82769102, -0.001219735119, 2.244964495e-07, -2.219063248e-11, 9.10470513e-16, 33202.3992, -76.37571062] + note: Gurvich,1991 pt1 p171 pt2 p153. [tpis91] + +- name: CH2Cl2 + composition: {C: 1, Cl: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-25098.41179, 868.766738, -5.09466921, 0.0415004999, -5.19977215e-05, 3.44594426e-08, -9.27029252e-12, -16389.7884, 53.9689032] + - [1529279.337, -6976.95476, 16.94154931, -0.001265053995, 2.344766734e-07, -2.333227421e-11, 9.63283473e-16, 28063.18171, -79.4945351] + note: Gurvich,1991 pt1 p125 pt2 p97. [tpis91] + +- name: CH2F + composition: {C: 1, F: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-85697.1253, 1392.226749, -4.38205259, 0.02645916948, -2.848145663e-05, 1.732706028e-08, -4.44206144e-12, -11694.44586, 50.494992] + - [2535399.502, -9358.43902, 17.00366206, -0.003062919929, 7.61286908e-07, -9.66455498e-11, 4.8447681e-15, 52283.9131, -87.0755157] + note: TRC(6/88) tuvw6950. [n 6/88] + +- name: CH2FBr + composition: {Br: 1, C: 1, F: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-92561.0953, 1811.985865, -9.69834687, 0.0503584867, -6.07027268e-05, 3.8782508e-08, -1.012615992e-11, -35375.0962, 81.4039605] + - [1539975.462, -7231.55136, 17.14566439, -0.001350184394, 2.538022824e-07, -2.558977386e-11, 1.069310946e-15, 15096.04224, -80.6205371] + note: Gurvich,1991 pt1 p167 pt2 p147. [tpis91] + +- name: CH2FCl + composition: {C: 1, Cl: 1, F: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-107134.0332, 2081.328396, -11.55723697, 0.0544148211, -6.51862274e-05, 4.13315988e-08, -1.071935103e-11, -42647.5621, 90.35923547] + - [1536120.418, -7378.93973, 17.25797178, -0.001395645457, 2.639247747e-07, -2.675653563e-11, 1.123582778e-15, 9813.71046, -83.13642553] + note: Hf:TRC(6/89) w7350. Gurvich,1991 pt1 p147 pt2 p122. [g 7/99] + +- name: CH2F2 + composition: {C: 1, F: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-181991.75, 3174.42789, -17.14256906, 0.0641135383, -7.31359212e-05, 4.42638416e-08, -1.103877216e-11, -70270.5895, 120.7331926] + - [1546609.496, -7876.88333, 17.68770469, -0.001581298721, 3.068917255e-07, -3.18340546e-11, 1.363827177e-15, -9800.13596, -89.0742036] + note: Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p96 pt2 p71. [g 8/99] + +- name: CH2I2 + composition: {C: 1, H: 2, I: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [27381.33757, -89.7256804, 1.387869408, 0.02733482611, -3.61940877e-05, 2.53918761e-08, -7.14558516e-12, 13387.67276, 22.41870165] + - [1512892.716, -6442.9124, 16.59026137, -0.00113555152, 2.07375025e-07, -2.033902231e-11, 8.2822837e-16, 50582.1903, -71.2523514] + note: Kudchadker,1975. Kudchadker,1976. [g 8/99] + +- name: CH3Br + composition: {Br: 1, C: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-71155.8577, 1524.705928, -8.23044521, 0.0423997321, -4.94697989e-05, 3.19443334e-08, -8.53123708e-12, -12517.53591, 70.4812777] + - [2524874.348, -10118.76098, 18.65902163, -0.00179767369, 3.29852011e-07, -3.25091203e-11, 1.330179925e-15, 55405.7639, -97.7866446] + note: Kudchadker,1975. [g 8/99] + +- name: CH3Cl + composition: {C: 1, Cl: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-98419.711, 1983.700841, -10.84512305, 0.0477798005, -5.51551626e-05, 3.50617614e-08, -9.23610396e-12, -19946.89506, 83.99658331] + - [2522463.305, -10301.15447, 18.82725852, -0.001872291294, 3.47337286e-07, -3.45888722e-11, 1.428941079e-15, 51114.1741, -100.6571389] + note: Gurvich,1991 pt1 p122 pt2 p95. [tpis91] + +- name: CH3F + composition: {C: 1, F: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-202982.1878, 3447.33113, -17.68994275, 0.059452758, -6.46952825e-05, 3.85941804e-08, -9.62654153e-12, -45779.2622, 122.8382176] + - [2561903.188, -10860.52758, 19.2944692, -0.002070973131, 3.92912453e-07, -3.99450342e-11, 1.681447081e-15, 35635.0851, -106.1158456] + note: Hf:TRC(12/89) w6880. Gurvich,1991 pt1 p93 pt2 p69. [g 8/99] + +- name: CH3I + composition: {C: 1, H: 3, I: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45164.6274, 1086.208429, -5.66317627, 0.0368317171, -4.3213935e-05, 2.833483666e-08, -7.68438369e-12, -4303.83065, 56.8856269] + - [2511915.982, -9960.28999, 18.56907132, -0.001768191331, 3.24220626e-07, -3.19294201e-11, 1.305407821e-15, 60669.2995, -95.9077704] + note: Kudchadker,1975. [g 8/99] + +- name: CI + composition: {C: 1, I: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [104301.1064, -1715.427168, 12.88874952, -0.01828504834, 2.135468356e-05, -1.286980869e-08, 3.16704766e-12, 75507.847, -44.9681132] + - [-240822.9894, 344.738704, 4.9769687, -0.000844481539, 5.06123972e-07, -1.047700525e-10, 6.74084314e-15, 64513.4202, 1.090913159] + note: Gurvich,1991 pt1 p176 pt2 p160. [tpis91] + +- name: CI2 + composition: {C: 1, I: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [60282.8981, -1043.205435, 10.17465942, -0.00553567171, 5.63031901e-06, -3.108249657e-09, 7.20246956e-13, 59648.9655, -23.10319208] + - [-702865.553, 308.2750393, 9.04642705, -0.002946736644, 1.424347233e-06, -2.45318341e-10, 1.425270291e-14, 50211.3421, -15.60349377] + note: Gurvich,1991 pt1 p178 pt2 p161. [tpis91] + +- name: CI3 + composition: {C: 1, I: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [85967.8425, -1347.703793, 12.72103659, -0.002442876357, 2.511609978e-07, 1.024658583e-09, -4.87269296e-13, 53107.1651, -32.384929] + - [-153651.1918, -83.5704437, 10.06203125, -2.466447336e-05, 5.41905475e-09, -6.181417e-13, 2.851262022e-17, 45825.8953, -14.94825345] + note: Gurvich,1991 pt1 p178 pt2 p162. [g 9/99] + +- name: CI4 + composition: {C: 1, I: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [89190.4387, -1651.906475, 17.96124325, -0.00851811425, 8.50868225e-06, -4.59909773e-09, 1.039492403e-12, 36893.9215, -58.0595312] + - [-144676.277, -52.8036517, 13.03985589, -1.606214814e-05, 3.56755047e-09, -4.10536698e-13, 1.907272766e-17, 28177.46618, -28.10414436] + note: Kudchadker,1975. Kudchadker,1976. [g 8/99] + +- name: COCl + composition: {C: 1, Cl: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [25131.7574, -596.918967, 8.32767135, -0.00705613259, 1.313150734e-05, -1.037059653e-08, 3.033665179e-12, -705.277032, -15.80716775] + - [344372.024, -1793.14347, 8.3927559, -0.000537476959, 9.11355571e-08, -3.111441728e-12, -2.040435218e-16, 6914.47015, -19.98919104] + note: Gurvich,1991 pt1 p118 pt2 p91. [tpis91] + +- name: COCl2 + composition: {C: 1, Cl: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [93193.2145, -1577.971273, 12.08353907, -0.00480901561, 7.68847732e-06, -5.8588412e-09, 1.687786559e-12, -20542.52334, -38.3476732] + - [-25458.81891, -1305.958516, 10.92922584, -0.000360121016, 7.78701765e-08, -8.79245203e-12, 4.02869661e-16, -22198.4734, -32.3330345] + note: Gurvich,1991 pt1 p119 pt2 p92. [tpis91] + +- name: COFCl + composition: {C: 1, Cl: 1, F: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [72621.739, -1019.738175, 7.29091199, 0.00742069171, -7.90254808e-06, 4.20942765e-09, -9.3144129e-13, -48043.8646, -13.16923671] + - [-53168.8791, -1581.009678, 11.12696501, -0.00043730008, 9.46419071e-08, -1.069291346e-11, 4.90175664e-16, -45996.6723, -35.25879824] + note: Gurvich,1991 pt1 p146 pt2 p120. [tpis91] + +- name: COF2 + composition: {C: 1, F: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [52633.9315, -461.860339, 2.774114516, 0.01831931082, -2.130172554e-05, 1.266924542e-08, -3.101675983e-12, -75642.551, 9.46718146] + - [-40738.0685, -1974.009812, 11.40363654, -0.000543711147, 1.175232744e-07, -1.326564192e-11, 6.07677213e-16, -69077.9541, -40.09695] + note: Gurvich,1991 pt1 p89 pt2 p66. [tpis91] + +- name: COHCl + composition: {C: 1, Cl: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [6332.94687, 81.2036559, 1.374648391, 0.01650970564, -1.692917241e-05, 9.68404683e-09, -2.37446939e-12, -21203.5658, 19.3837965] + - [831895.285, -4416.87084, 12.70661114, -0.000936140863, 1.855335611e-07, -1.958378539e-11, 8.51204683e-16, 4330.49644, -51.45071542] + note: Gurvich,1991 pt1 p134 pt2 p106. [tpis91] + +- name: COHF + composition: {C: 1, F: 1, H: 1, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45858.285, 1048.202675, -4.77657422, 0.03080719931, -3.4158959e-05, 2.034926806e-08, -5.05419462e-12, -50859.8373, 52.3224741] + - [857885.316, -4791.95912, 12.93975218, -0.001018285299, 2.021278474e-07, -2.136698091e-11, 9.29958891e-16, -18789.33107, -55.2744914] + note: Gurvich,1991 pt1 p106 pt2 p80. [tpis91] + +- name: C2Cl + composition: {C: 2, Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [47258.8941, -898.022361, 9.01687715, -0.00633378283, 1.08706005e-05, -8.08906892e-09, 2.248275223e-12, 67022.157, -23.54893403] + - [213736.8408, -1630.519518, 8.62349025, -0.000425351786, 9.04001864e-08, -1.007541495e-11, 4.57076475e-16, 71710.9328, -24.13014598] + note: Gurvich,1991 pt1 p112 pt2 p85. [tpis91] + +- name: C2Cl2 + composition: {C: 2, Cl: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [38711.6873, -933.687021, 11.19377832, -0.00374628738, 6.77047135e-06, -4.91038745e-09, 1.299068486e-12, 29481.53174, -33.1072353] + - [296199.539, -2044.290845, 11.87529729, -0.000511503134, 1.072666588e-07, -1.183417569e-11, 5.32653048e-16, 36368.025, -40.0082605] + note: Hf:Manion,2002. Gurvich,1991 pt1 p114 pt2 p86. [g 5/02] + +- name: C2Cl3 + composition: {C: 2, Cl: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [46750.1604, -885.101964, 9.03227055, 0.01242122796, -1.554614347e-05, 9.51388712e-09, -2.341473263e-12, 24958.63399, -17.79070154] + - [-220402.8219, -1072.926248, 13.78367377, -0.0003093322915, 6.77752895e-08, -7.72730182e-12, 3.56669022e-16, 24310.20015, -43.42161815] + note: Gurvich,1991 pt1 p114 pt2 p87. [tpis91] + +- name: C2Cl4 + composition: {C: 2, Cl: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [37462.575, -848.177439, 10.09156041, 0.01845463807, -2.390899731e-05, 1.514828471e-08, -3.84111995e-12, -1598.289063, -23.68079134] + - [-300128.9625, -1132.413909, 16.83073063, -0.000328882017, 7.2209754e-08, -8.24541776e-12, 3.81015471e-16, -2292.758158, -59.8016442] + note: Hf:Manion,2002. Gurvich,1991 pt1 p115 pt2 p88. [g 5/02] + +- name: C2Cl6 + composition: {C: 2, Cl: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [159345.1902, -2606.697262, 20.28011918, 0.01769364625, -3.133104894e-05, 2.389395021e-08, -6.89303766e-12, -9038.00704, -79.5307301] + - [-557735.194, -497.657679, 22.37042798, -0.0001477797229, 3.25764146e-08, -3.72721807e-12, 1.723860648e-16, -23352.17699, -83.8173691] + note: Hf:Manion,2002. Gurvich,1991 pt1 p117 pt2 p90. [g 5/02] + +- name: C2F + composition: {C: 2, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12497.97213, -348.387675, 5.75508435, 0.000852868538, 2.353546435e-06, -2.804737097e-09, 9.08357564e-13, 42815.2531, -6.43720096] + - [289877.6676, -2016.644658, 8.87504571, -0.000516684113, 1.092094306e-07, -1.212216787e-11, 5.48228768e-16, 52412.8792, -27.7308958] + note: Gurvich,1991 pt1 p81 pt2 p59. [tpis91] + +- name: C2FCl + composition: {C: 2, Cl: 1, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [26976.75344, -741.440318, 9.6296043, -0.000386554493, 3.003347997e-06, -2.710191661e-09, 7.73758689e-13, 5500.62039, -25.15774889] + - [347145.489, -2348.4611, 12.06875617, -0.000580469823, 1.21273434e-07, -1.334214186e-11, 5.99255661e-16, 15020.61224, -42.52445687] + note: Gurvich,1991 pt1 p141 pt2 p113. [tpis91] + +- name: C2FCl3 + composition: {C: 2, Cl: 3, F: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12372.82217, -470.396184, 7.58162179, 0.02305727066, -2.792144322e-05, 1.679699826e-08, -4.07757244e-12, -20313.33976, -9.274637513] + - [-282950.5545, -1473.853145, 17.07879074, -0.000426521339, 9.35719985e-08, -1.067932796e-11, 4.93326161e-16, -17384.33314, -61.97054796] + note: Gurvich,1991 pt1 p145 pt2 p119. [tpis91] + +- name: C2F2 + composition: {C: 2, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [17763.13572, -611.328094, 8.6636068, 0.000915638121, 2.363808425e-06, -2.753750054e-09, 8.71393597e-13, -16496.11017, -21.65150307] + - [419389.094, -2715.359989, 12.30403413, -0.000664930554, 1.385254301e-07, -1.520813764e-11, 6.81982103e-16, -4179.22194, -46.7038623] + note: Gurvich,1991 pt1 p82 pt2 p60. [tpis91] + +- name: C2F2Cl2 + composition: {C: 2, Cl: 2, F: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-115043.3214, 2032.113595, -11.19750271, 0.083424514, -0.0001163698616, 7.83309289e-08, -2.070004069e-11, -52082.5681, 88.88322147] + - [-870256.566, 726.472448, 15.30689121, 0.0003045597224, -7.04546804e-08, 8.28592434e-12, -3.89858107e-16, -52088.8871, -49.98300753] + note: Gurvich,1991 pt1 p143 pt2 p115. Eql mixture of isomers. [tpis91] + +- name: C2F3 + composition: {C: 2, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-26147.75016, 210.1767714, 2.32862508, 0.02368943293, -2.416431591e-05, 1.224916093e-08, -2.488670434e-12, -30285.66585, 16.9960879] + - [-124260.3837, -2137.292446, 14.55051371, -0.000609389198, 1.331427672e-07, -1.515124358e-11, 6.98411206e-16, -19771.46179, -54.2103987] + note: Gurvich,1991 pt1 p83 pt2 p61. [tpis91] + +- name: C2F3Cl + composition: {C: 2, Cl: 1, F: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-8122.27031, -157.4007092, 5.04181029, 0.02621692321, -2.843001445e-05, 1.537643979e-08, -3.36073067e-12, -63540.4995, 2.792301872] + - [-216272.4659, -2195.103372, 17.59605428, -0.000628261729, 1.37416661e-07, -1.565004037e-11, 7.2183099e-16, -55151.095, -69.21931824] + note: Gurvich,1991 pt1 p142 pt2 p114. [tpis91] + +- name: C2F4 + composition: {C: 2, F: 4} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-9991.53007, -129.1088427, 4.50422905, 0.0259202964, -2.63030872e-05, 1.316489777e-08, -2.625017169e-12, -80904.4708, 3.27424147] + - [-162991.5758, -2603.903955, 17.88488423, -0.000739703801, 1.61446034e-07, -1.835820392e-11, 8.45764107e-16, -70063.7166, -74.5416586] + note: Gurvich,1991 pt1 p84 pt2 p62. [tpis91] + +- name: C2F6 + composition: {C: 2, F: 6} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-37953.717, 799.82764, -4.67156181, 0.0750145099, -9.8121161e-05, 6.31980759e-08, -1.622597311e-11, -167521.1878, 50.537592] + - [-1011551.484, -942.214071, 22.02553906, -0.000131451875, 1.8660453e-08, -3.46711861e-12, 2.488311205e-16, -165743.4402, -93.0216115] + note: Gurvich,1991 pt1 p86 pt2 p64. [g12/99] + +- name: C2HCl + composition: {C: 2, Cl: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [132978.4931, -2174.542005, 14.97980787, -0.012903432, 1.602596399e-05, -9.15204743e-09, 2.021222995e-12, 36048.0126, -59.5823675] + - [1152149.855, -4461.20435, 12.81367818, -0.000679739746, 1.151395389e-07, -1.046657798e-11, 3.94993917e-16, 52339.55, -53.206617] + note: Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p99. [g 5/02] + +- name: C2HCl3 + composition: {C: 2, Cl: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [39592.3306, -517.875604, 5.15503016, 0.02816922101, -3.62474115e-05, 2.392073843e-08, -6.3624007e-12, -1534.34508, 1.209377115] + - [604929.824, -4237.00319, 18.46274582, -0.000813724326, 1.551223511e-07, -1.584645594e-11, 6.70100654e-16, 18482.92676, -76.9837525] + note: Hf:Manion,2002. Gurvich,1991 pt1 p134 pt2 p105. [g 5/02] + +- name: C2HF + composition: {C: 2, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [91611.6911, -1537.245636, 11.33665074, -0.00462472931, 5.87798546e-06, -2.690992345e-09, 3.52471953e-13, 10859.0282, -40.2399438] + - [1234347.179, -4819.58196, 13.02337752, -0.000749543582, 1.285452942e-07, -1.184559365e-11, 4.53678476e-16, 32368.1171, -56.4079182] + note: Gurvich,1991 pt1 p99 pt2 p73. [tpis91] + +- name: C2HFCl2 + composition: {C: 2, Cl: 2, F: 1, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [31173.99823, -136.9505457, 1.176399869, 0.040807766, -5.4181378e-05, 3.61360066e-08, -9.62586235e-12, -21151.42871, 21.4643316] + - [407124.352, -3808.20452, 18.2114405, -0.000727896606, 1.381532849e-07, -1.405342513e-11, 5.92000972e-16, -2676.849943, -75.67353567] + note: Gurvich,1991 pt1 p155 pt2 p133. Eql mixture of isomers. [tpis91] + +- name: C2HF2Cl + composition: {C: 2, Cl: 1, F: 2, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [170443.7675, -1667.236861, 4.7887885, 0.0444483001, -7.32219777e-05, 5.62934755e-08, -1.654638029e-11, -32918.0976, -5.78859364] + - [583037.47, -3810.31741, 17.99003171, -0.000588821086, 1.002861284e-07, -9.1497881e-12, 3.45998516e-16, -22058.75409, -75.90948533] + note: Gurvich,1991 pt1 p153 pt2 p129. 1,1 cis & trans in equil. [tpis91] + +- name: C2HF3 + composition: {C: 2, F: 3, H: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-14109.69036, 368.762492, -1.144797568, 0.0395630602, -4.60200136e-05, 2.785149385e-08, -6.90376008e-12, -62264.1033, 32.8966169] + - [691741.378, -5260.30164, 19.15276614, -0.001072493938, 2.099276744e-07, -2.195126633e-11, 9.4727024e-16, -32476.4021, -87.5045695] + note: Gurvich,1991 pt1 p105 pt2 p79. [tpis91] + +- name: C2H2Cl2 + composition: {C: 2, Cl: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-12037.24514, 462.903119, -1.318184584, 0.039304496, -4.85152902e-05, 3.17841146e-08, -8.47693841e-12, -3251.80686, 34.89218118] + - [1561121.185, -7358.09635, 20.11869185, -0.001310978834, 2.411885716e-07, -2.38416674e-11, 9.78541575e-16, 41222.009, -95.50252712] + note: Gurvich,1991 pt1 p130 pt2 p101. 1,1 cis & trans in equil. [tpis91] + +- name: C2H2FCl + composition: {C: 2, Cl: 1, F: 1, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [226015.4427, -2557.428772, 9.2362412, 0.02879408894, -5.16397547e-05, 4.25219103e-08, -1.311612713e-11, -8180.62784, -32.34787581] + - [1527690.968, -6689.71223, 19.5055383, -0.001040920895, 1.780587502e-07, -1.633098515e-11, 6.21346556e-16, 17052.66451, -91.94078301] + note: Gurvich,1991 pt1 p150 pt2 p125. 1,1 cis & trans in equil. [tpis91] + +- name: C2H2F2 + composition: {C: 2, F: 2, H: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [57029.3581, -676.28604, 4.11741171, 0.01822618762, -6.86133154e-06, -3.29575674e-09, 2.180965597e-12, -38386.5078, 1.487528685] + - [-822719.275, -2915.718833, 18.30163995, -0.001039630129, 2.546725128e-07, -3.157578705e-11, 1.55154096e-15, -31100.28589, -84.008347] + note: Gurvich,1991 pt1 p101 pt2 p75. 1,1 cis & trans in equil. [tpis91] + +- name: CH2Br-COOH + composition: {Br: 1, C: 2, H: 3, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-78324.8479, 1648.865353, -9.34953363, 0.0687963544, -8.37488077e-05, 5.40603842e-08, -1.423159923e-11, -55411.8762, 81.654232] + - [2486349.85, -11402.56346, 27.56020307, -0.00184318701, 3.26539274e-07, -3.122663159e-11, 1.223452495e-15, 18370.13127, -142.0040888] + note: Bromoacetic Acid. Dorofeeva,2001. [srd 01] + +- name: C2H3Cl + composition: {C: 2, Cl: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-16888.9613, 854.510555, -6.51496811, 0.0494468209, -6.11775691e-05, 4.06729403e-08, -1.101392662e-11, -2069.321797, 59.2843553] + - [2456178.566, -10474.5272, 21.78736544, -0.001816893523, 3.29637403e-07, -3.21440071e-11, 1.302256512e-15, 63462.3129, -114.9890773] + note: Hf:Manion,2002. Gurvich,1991 pt1 p129 pt2 p100. [g 5/02] + +- name: CH2Cl-COOH + composition: {C: 2, Cl: 1, H: 3, O: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-112250.6431, 2168.288546, -12.27791221, 0.0751438806, -9.08315849e-05, 5.81236398e-08, -1.51824744e-11, -63143.145, 96.9438971] + - [2472881.709, -11522.75613, 27.66275288, -0.00188642952, 3.36177259e-07, -3.23126806e-11, 1.273273865e-15, 13703.848, -144.3191119] + note: Chloroacetic Acid. Dorofeeva,2001. [srd 01] + +- name: C2H3F + composition: {C: 2, F: 1, H: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-45791.3496, 1411.541724, -10.21500877, 0.0577581657, -7.08067749e-05, 4.64085076e-08, -1.240455865e-11, -24027.88827, 78.6082839] + - [2478832.34, -10759.32307, 21.94796688, -0.00186911411, 3.39528067e-07, -3.31538293e-11, 1.345081799e-15, 45634.5555, -118.0410277] + note: Gurvich,1991 pt1 p100 pt2 p74. [tpis91] + +- name: C2H5Br + composition: {Br: 1, C: 2, H: 5} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-137417.2662, 2861.429418, -18.24108956, 0.085662306, -0.0001047174473, 6.90607457e-08, -1.862276022e-11, -21984.80205, 125.8435579] + - [2378649.403, -12670.33647, 27.77558646, -0.002010898783, 4.43608341e-07, -5.34819809e-11, 2.63983585e-15, 64140.6205, -152.8277085] + note: Bromoethane. TRC(6/79) tuvw7650. [n 6/79] + +- name: Cl + composition: {Cl: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [22762.15854, -216.8413293, 2.745185115, 0.002451101694, -5.45801199e-06, 4.41798688e-09, -1.288134004e-12, 15013.57068, 3.102963457] + - [-169793.293, 608.172646, 2.12866409, 0.0001307367034, -2.644883596e-08, 2.842504775e-12, -1.252911731e-16, 9934.3874, 8.844772103] + - [-71396870.7, 44999.3633, -9.26431535, 0.001657437964, -1.326219399e-07, 5.53399887e-12, -8.390301878e-17, -340533.303, 106.9111426] + note: Hf:Cox,1989. Moore,1971. Moore,1970a. Gordon,1999. [g 7/97] + +- name: Si + composition: {Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0, 20000.0] + data: + - [98.3614081, 154.6544523, 1.87643667, 0.001320637995, -1.529720059e-06, 8.95056277e-10, -1.95287349e-13, 52635.1031, 9.69828888] + - [-616929.885, 2240.683927, -0.444861932, 0.001710056321, -4.10771416e-07, 4.55888478e-11, -1.889515353e-15, 39535.5876, 26.79668061] + - [-928654894.0, 544398.989, -120.6739736, 0.01359662698, -7.60649866e-07, 2.149746065e-11, -2.474116774e-16, -4293792.12, 1086.382839] + note: Hf:Cox,1989. NIST data version1.1 [Online]1997. Gordon,1999. [g 8/97] + +- name: SiH + composition: {H: 1, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-6426.6763, 74.1725121, 3.9734916, -0.00414940888, 1.022918384e-05, -8.59238636e-09, 2.567093743e-12, 42817.458, 2.24693715] + - [404208.649, -2364.796524, 7.62749914, -0.002496591233, 1.10843641e-06, -1.943991955e-10, 1.136251507e-14, 57047.3768, -24.48054429] + note: Gurvich,1991 pt1 p257 pt2 p234. [tpis91] + +- name: SiH2 + composition: {H: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-20638.63564, 330.58622, 2.099271145, 0.00354253937, 3.37887667e-06, -5.38384562e-09, 2.081191273e-12, 30117.84298, 12.8233357] + - [4624039.37, -11434.3611, 12.6488087, 0.00091148995, -8.76661154e-07, 1.646297357e-10, -9.96509037e-15, 107247.5101, -66.0607807] + note: Gurvich,1991 pt1 p260. Fredin,1985. Dubois,1968. [g 3/01] + +- name: SiH3 + composition: {H: 3, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4341.14282, 227.7185085, 0.650825035, 0.01221438558, -4.34760427e-06, -1.774916828e-09, 1.184191367e-12, 22599.93826, 19.68347482] + - [605632.122, -4721.25406, 13.29129523, -0.001256824868, 2.68828594e-07, -3.010741582e-11, 1.370945857e-15, 49744.2064, -61.405031] + note: Gurvich,1991 pt1 p261 pt2 p236. [g 3/99] + +- name: SiH4 + composition: {H: 4, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [78729.9329, -552.608705, 2.498944303, 0.01442118274, -8.46710731e-06, 2.726164641e-09, -5.43675437e-13, 6269.66906, 4.96546183] + - [1290378.74, -7813.39978, 18.28851664, -0.001975620946, 4.15650215e-07, -4.59674561e-11, 2.072777131e-15, 47668.8795, -98.0169746] + note: Silane. Gurvich,1991 pt1 p263 pt 2 p237. [tpis91] + +- name: SiO + composition: {O: 1, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-47227.7105, 806.313764, -1.636976133, 0.01454275546, -1.723202046e-05, 1.04239734e-08, -2.559365273e-12, -16665.85903, 33.557957] + - [-176513.4162, -31.9917709, 4.47744193, 4.59176471e-06, 3.55814315e-08, -1.327012559e-11, 1.613253297e-15, -13508.4236, -0.838695733] + note: Gurvich,1991 pt1 p247 pt2 p227 [tpis91] + +- name: SiO2 + composition: {O: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-33629.4878, 473.407892, 0.2309770671, 0.01850230806, -2.242786671e-05, 1.364981554e-08, -3.35193503e-12, -42264.8749, 22.95803206] + - [-146403.1193, -626.144106, 7.96456371, -0.0001854119096, 4.09521467e-08, -4.69720676e-12, 2.17805428e-16, -37918.3477, -20.45285414] + note: Gurvich,1991 pt1 p256 pt2 p233. [tpis91] + +- name: Si2 + composition: {Si: 2} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [12375.96221, -102.4904376, 4.35484852, 0.001281063335, -2.531991623e-06, 2.265694244e-09, -7.00129014e-13, 69069.4285, 3.2511252] + - [1370060.657, -4207.06004, 9.33743289, -0.002749217168, 9.58634596e-07, -1.372449748e-10, 6.7650281e-15, 95108.8454, -31.6838519] + note: Gurvich,1991 pt1 p240 pt2 p225. [tpis91] + +- name: Si3 + composition: {Si: 3} + thermo: + model: NASA9 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-11142.08177, 157.5785843, 2.486135003, 0.01631637255, -2.208240021e-05, 1.372008287e-08, -3.2623307e-12, 73282.5385, 15.88081347] + - [-1699395.561, 4697.81538, 2.618198124, 0.001959082075, -2.581160603e-07, 6.10344486e-12, 6.08630924e-16, 42779.1681, 25.86540384] + note: Gurvich,1991 pt1 p246 pt2 p226. [g 7/95] + +- name: H2O(cr) + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 273.15] + data: + - [-402677.748, 2747.887946, 57.3833663, -0.826791524, 0.00441308798, -1.054251164e-05, 9.69449597e-09, -55303.1499, -190.2572063] + note: Ice. Gordon,1982. [g11/99] + +- name: H2O(L) + composition: {H: 2, O: 1} + thermo: + model: NASA9 + temperature-ranges: [273.15, 373.15, 600.0] + data: + - [1326371304.0, -24482953.88, 187942.8776, -767.899505, 1.761556813, -0.002151167128, 1.092570813e-06, 110176047.6, -977970.097] + - [1263631001.0, -16803802.49, 92782.3479, -272.237395, 0.447924376, -0.000391939743, 1.425743266e-07, 81131768.8, -513441.808] + note: Liquid. Cox,1989. Haar,1984. Keenan,1984. Stimson,1969. [g 8/01] + +- name: Si(cr) + composition: {Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 298.15, 1690.0] + data: + - [-23235.38208, 0.0, 2.10202168, 0.001809220552, 0.0, 0.0, 0.0, -785.063521, -10.38427318] + - [-52325.5974, 0.0, 2.850169415, 0.000397516697, 0.0, 0.0, 0.0, -1042.947234, -14.38964187] + note: Cubic. Ref-Elm. Gurvich,1991 pt1 p236 pt2 p220. [tpis91] + +- name: Si(L) + composition: {Si: 1} + thermo: + model: NASA9 + temperature-ranges: [1690.0, 6000.0] + data: + - [0.0, 0.0, 3.271389414, 0.0, 0.0, 0.0, 0.0, 4882.66711, -13.26611073] + note: Liquid. Ref-Elm. Gurvich,1991 pt1 p236 pt2 p220. [tpis91] + +- name: SiO2(a-qz) + composition: {O: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [200.0, 848.0] + data: + - [-577689.55, 7214.66111, -31.45730294, 0.0741217715, -8.67007782e-06, -1.080461312e-07, 8.31632491e-11, -146239.8375, 184.2424399] + note: Alpha-quartz,hexagonal. Gurvich,1991 pt1 p250 pt2 p228. [tpis91] + +- name: SiO2(b-qz) + composition: {O: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [848.0, 1200.0] + data: + - [23176.35074, 0.0, 7.026511484, 0.001241925261, 0.0, 0.0, 0.0, -111701.2474, -35.80751356] + note: Beta-quartz,hexagonal. Gurvich,1991 pt1 p250 pt2 p228. [tpis91] + +- name: SiO2(b-crt) + composition: {O: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [1200.0, 1996.0] + data: + - [-535641.9079, 0.0, 9.331036946, -0.0007306503931, 3.339944266e-07, 0.0, 0.0, -113432.6721, -49.98768383] + note: Beta-cristobalite,cubic. Gurvich,1991 pt1 p250 pt2 p228. [tpis91] + +- name: SiO2(L) + composition: {O: 2, Si: 1} + thermo: + model: NASA9 + temperature-ranges: [1996.0, 6000.0] + data: + - [0.0, 0.0, 10.04268442, 0.0, 0.0, 0.0, 0.0, -114000.2976, -55.54279592] + note: Liquid. Gurvich,1991 pt1 p250 pt2 p228. [tpis91] diff --git a/src/gaspype/data/units.yaml b/src/gaspype/data/units.yaml new file mode 100644 index 0000000..a4981dd --- /dev/null +++ b/src/gaspype/data/units.yaml @@ -0,0 +1,562 @@ +prefixes: + - symbol: 'y' + name: yocto + value: 1.0e-24 + - symbol: z + name: zepto + value: 1.0e-21 + - symbol: a + name: atto + value: 1.0e-18 + - symbol: f + name: femto + value: 1.0e-15 + - symbol: p + name: pico + value: 1.0e-12 + - symbol: 'n' + name: nano + value: 1.0e-9 + - symbol: µ + name: micro + value: 1.0e-6 + - symbol: m + name: milli + value: 1.0e-3 + - symbol: c + name: centi + value: 1.0e-2 + - symbol: d + name: deci + value: 1.0e-2 + - symbol: da + name: deca + value: 1.0e+1 + - symbol: h + name: hecto + value: 1.0e+2 + - symbol: k + name: kilo + value: 1.0e+3 + - symbol: M + name: mega + value: 1.0e+6 + - symbol: G + name: giga + value: 1.0e+9 + - symbol: T + name: tera + value: 1.0e+12 + - symbol: P + name: peta + value: 1.0e+15 + - symbol: E + name: exa + value: 1.0e+18 + - symbol: Z + name: zetta + value: 1.0e+21 + - symbol: 'Y' + name: yotta + value: 1.0e+24 + +units: + - symbol: Pa + alt_identifier: [pascal] + si_base_unit: + kg: 1 + m: -1 + s: -2 + typical_si_prefixes: [m, h, k, M, G] + si_factor: 1.0 + usage: [pressure, strain] + + - symbol: 'N' + alt_identifier: [newton] + si_base_unit: + kg: 1 + m: 1 + s: -2 + typical_si_prefixes: [m, k, M, G] + si_factor: 1.0 + usage: [force] + + - symbol: lbf + alt_identifier: [pound] + si_base_unit: + kg: 1 + m: 1 + s: -2 + si_factor: 4.4482 + usage: [force] + + - symbol: dyn + alt_identifier: [dyne] + si_base_unit: + kg: 1 + m: 1 + s: -2 + typical_si_prefixes: [] + si_factor: 1.0e-5 + usage: [force] + + - symbol: atm + alt_identifier: [atmosphere] + si_base_unit: + kg: 1 + m: -1 + s: -2 + typical_si_prefixes: [] + si_factor: 101325.0 + usage: [pressure] + + - symbol: t + alt_identifier: [ton] + si_base_unit: + kg: 1 + typical_si_prefixes: [] + si_factor: 1000.0 + usage: [mass] + + - symbol: u + alt_identifier: [atomic mass unit] + si_base_unit: + kg: 1 + typical_si_prefixes: [] + si_factor: 1.66053906660e-27 + usage: [mass] + + - symbol: g + alt_identifier: [gram] + si_base_unit: + kg: 1 + typical_si_prefixes: [k] + si_factor: 0.001 + usage: [mass] + + - symbol: bar + alt_identifier: [bar] + si_base_unit: + kg: 1 + m: -1 + s: -2 + typical_si_prefixes: [] + si_factor: 100000.0 + usage: [pressure] + + - symbol: kgf + alt_identifier: [kilogram-force] + si_base_unit: + kg: 1 + m: 1 + s: -2 + typical_si_prefixes: [] + si_factor: 9.80665 + usage: [force] + + - symbol: psi + alt_identifier: [pound-force per square inch] + si_base_unit: + kg: 1 + m: -1 + s: -2 + typical_si_prefixes: [] + si_factor: 6894.75729 + usage: [pressure] + + - symbol: oz + alt_identifier: [ounce] + si_base_unit: + kg: 1 + typical_si_prefixes: [] + si_factor: 0.0283495 + usage: [mass] + + - symbol: carat + alt_identifier: [carat] + si_base_unit: + kg: 1 + typical_si_prefixes: [] + si_factor: 0.0002 + usage: [mass] + + - symbol: grain + alt_identifier: [grain] + si_base_unit: + kg: 1 + typical_si_prefixes: [] + si_factor: 0.00006479891 + usage: [mass] + + - symbol: torr + alt_identifier: [torr, mmHg] + si_base_unit: + kg: 1 + m: -1 + s: -2 + typical_si_prefixes: [] + si_factor: 133.322 + usage: [pressure] + + - symbol: mol + alt_identifier: [mole] + si_base_unit: + mol: 1 + typical_si_prefixes: [m, k] + si_factor: 1.0 + usage: [amount of substance] + + - symbol: m + alt_identifier: [meter] + si_base_unit: + m: 1 + typical_si_prefixes: [p, 'n', µ, m, c, d, k] + si_factor: 1.0 + usage: [length] + + - symbol: mm + alt_identifier: [millimeter] + si_base_unit: + m: 1 + typical_si_prefixes: [] + si_factor: 0.001 + usage: [length] + + - symbol: in + alt_identifier: [inch] + si_base_unit: + m: 1 + typical_si_prefixes: [] + si_factor: 0.0254 + usage: [length] + + - symbol: ft + alt_identifier: [foot] + si_base_unit: + m: 1 + typical_si_prefixes: [] + si_factor: 0.3048 + usage: [length] + + - symbol: yd + alt_identifier: [yard] + si_base_unit: + m: 1 + typical_si_prefixes: [] + si_factor: 0.9144 + usage: [length] + + - symbol: mi + alt_identifier: [mile] + si_base_unit: + m: 1 + typical_si_prefixes: [] + si_factor: 1609.34 + usage: [length] + + - symbol: m² + alt_identifier: [square meter] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 1.0 + usage: [area] + + - symbol: cm² + alt_identifier: [square centimeter] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 1.0e+4 + usage: [area] + + - symbol: mm² + alt_identifier: [square millimeter] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 1.0e+6 + usage: [area] + + - symbol: km² + alt_identifier: [square kilometer] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 1.0e-6 + usage: [area] + + - symbol: ac + alt_identifier: [acre] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 4046.86 + usage: [area] + + - symbol: ha + alt_identifier: [hectare] + si_base_unit: + m: 2 + typical_si_prefixes: [] + si_factor: 10000.0 + usage: [area] + + - symbol: l + alt_identifier: [liter] + si_base_unit: + m: 3 + typical_si_prefixes: ['n', µ, m, c, d, h] + si_factor: 0.001 + usage: [volume] + + - symbol: m³ + alt_identifier: [cubic meter] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 1.0 + usage: [volume] + + - symbol: cm³ + alt_identifier: [cubic centimeter] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 1.0e+6 + usage: [volume] + + - symbol: dm³ + alt_identifier: [cubic decimeter] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 1.0e+3 + usage: [volume] + + - symbol: mm³ + alt_identifier: [cubic millimeter] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 1.0e+9 + usage: [volume] + + - symbol: km³ + alt_identifier: [cubic kilometer] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 1.0e-9 + usage: [volume] + + - symbol: gal + alt_identifier: [gallon] + si_base_unit: + m: 3 + typical_si_prefixes: [] + si_factor: 0.00378541 + usage: [volume] + + - symbol: K + alt_identifier: [kelvin] + si_base_unit: + K: 3 + typical_si_prefixes: [m] + si_factor: 1.0 + usage: [temperature] + + - symbol: C + alt_identifier: [celsius] + si_base_unit: + K: 3 + typical_si_prefixes: [m] + si_factor: 1.0 + offset: 273.15 + usage: [temperature] + + - symbol: F + alt_identifier: [fahrenheit] + si_base_unit: + K: 1 + typical_si_prefixes: [] + si_factor: 0.5555555555 + offset: 255.372222 + usage: [temperature] + + - symbol: R + alt_identifier: [rankine] + si_base_unit: + K: 1 + typical_si_prefixes: [] + si_factor: 0.5555555555 + offset: 0 + usage: [temperature] + + - symbol: V + alt_identifier: [volt] + si_base_unit: + kg: 1 + m: 2 + K: -3 + A: -1 + typical_si_prefixes: ['n', µ, m, k, M] + si_factor: 0.55555555555555 + usage: [voltage] + + - symbol: A + alt_identifier: [ampere] + si_base_unit: + A: 1 + typical_si_prefixes: [p, 'n', µ, m, k] + si_factor: 0.555555555555555 + usage: [current] + + - symbol: Barrer + alt_identifier: [barrer] + si_base_unit: + mol: 1 + s: 1 + kg: -1 + typical_si_prefixes: [] + si_factor: 3.35e-16 + usage: [permeability] + + - symbol: C + alt_identifier: [coulomb] + si_base_unit: + s: 1 + A: 1 + typical_si_prefixes: [] + si_factor: 1.0 + usage: [charge] + + - symbol: Ah + alt_identifier: [ampere-hour, amp-hour] + si_base_unit: + s: 1 + A: 1 + typical_si_prefixes: [m] + si_factor: 3600.0 + usage: [charge] + + - symbol: F + alt_identifier: [farad] + si_base_unit: + kg: -1 + m: -2 + s: 4 + A: 2 + typical_si_prefixes: [p, 'n', µ, m] + si_factor: 1.0 + usage: [capacitance] + + - symbol: S + alt_identifier: [siemens, moh] + si_base_unit: + kg: -1 + m: -2 + s: 3 + A: 2 + typical_si_prefixes: [µ, m] + si_factor: 1.0 + usage: [conductance] + + - symbol: Ω + alt_identifier: [ohm] + si_base_unit: + kg: 11 + m: 2 + s: -3 + A: -2 + typical_si_prefixes: [m, k, M, G] + si_factor: 1.0 + usage: [resistance] + + - symbol: s + alt_identifier: [second, sec] + si_base_unit: + s: 1 + typical_si_prefixes: ['n', µ, m] + si_factor: 1 + usage: [time] + + - symbol: min + alt_identifier: [minute] + si_base_unit: + s: 1 + typical_si_prefixes: [] + si_factor: 60 + usage: [time] + + - symbol: h + alt_identifier: [hour] + si_base_unit: + s: 1 + typical_si_prefixes: [] + si_factor: 3600 + usage: [time] + + - symbol: d + alt_identifier: [day] + si_base_unit: + s: 1 + typical_si_prefixes: [] + si_factor: 86400 + usage: [time] + + - symbol: wk + alt_identifier: [week] + si_base_unit: + s: 1 + typical_si_prefixes: [] + si_factor: 604800 + usage: [time] + + - symbol: yr + alt_identifier: [year] + si_base_unit: + s: 1 + typical_si_prefixes: [] + si_factor: 31557600 + usage: [time] + + - symbol: J + alt_identifier: [joule] + si_base_unit: + kg: 1 + m: 2 + s: -2 + typical_si_prefixes: ['n', µ, m, k, M, G, T, P] + si_factor: 1 + usage: [energy] + + - symbol: cal + alt_identifier: [calorie] + si_base_unit: + kg: 1 + m: 2 + s: -2 + typical_si_prefixes: [k] + si_factor: 4.184 + usage: [energy] + + - symbol: Wh + alt_identifier: [watt-hour] + si_base_unit: + kg: 1 + m: 2 + s: -2 + typical_si_prefixes: [m, k, M, G, T] + si_factor: 3600 + usage: [energy] + + - symbol: eV + alt_identifier: [electronvolt] + si_base_unit: + kg: 1 + m: 2 + s: -2 + typical_si_prefixes: [k, M] + si_factor: 1.602176634e-19 + usage: [energy] \ No newline at end of file diff --git a/src/gaspype/gas_systems.py b/src/gaspype/gas_systems.py new file mode 100644 index 0000000..696d3bc --- /dev/null +++ b/src/gaspype/gas_systems.py @@ -0,0 +1,107 @@ +from . import fluid_system + + +def syngas(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing the following gases: H2, H2O, CO2, + CO, CH4, C2H6, C2H4, C2H2 (acetylene), CH3OH, C2H5OH, C3H8. + Any additional gases provided as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing the specified gases. + """ + return fluid_system(['H2', 'H2O', 'CO2', 'CO', 'CH4', 'C2H6', + 'C2H4', 'C2H2', 'CH3OH', 'C2H5OH', 'C3H8'] + list(additional_gases)) + + +def syngas_simple(*additional_gases: str) -> fluid_system: + """ + This function returns a simplified fluid system containing the following gases: H2, + H2O, CO2, CO, CH4. + Any additional gases provided as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A simplified fluid system containing the specified gases. + """ + return fluid_system(['H2', 'H2O', 'CO2', 'CO', 'CH4'] + list(additional_gases)) + + +def synthetic_air(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing synthetic air (N2 and O2). + Any additional gases provided as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing synthetic air and any additional specified gases. + """ + return fluid_system(['N2', 'O2'] + list(additional_gases)) + + +def air(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing atmospheric air (N2, O2, Ar and H2O). + Any additional gases provided as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing atmospheric air and any additional specified gases. + """ + return fluid_system(['N2', 'O2', 'Ar', 'H2O'] + list(additional_gases)) + + +def dry_air(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing atmospheric air (N2, O2, and Ar). + Any additional gases provided as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing atmospheric air and any additional specified gases. + """ + return fluid_system(['N2', 'O2', 'Ar'] + list(additional_gases)) + + +def electrolysis(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing the gases produced during + electrolysis (H2, H2O, O2, N2). Any additional gases provided as arguments + will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing the gases produced during electrolysis and + any additional specified gases. + """ + return fluid_system(['H2', 'H2O', 'O2', 'N2'] + list(additional_gases)) + + +def methanol_synthesis(*additional_gases: str) -> fluid_system: + """ + This function returns a fluid system containing the gases involved in methanol synthesis + (H2, H2O, O2, CO2, CO, CH4, CH3OH, C3H6O, C2H4O2). Any additional gases provided + as arguments will also be included in the fluid system. + + Args: + additional_gases: Any number of additional gases to include in the fluid system. + + Returns: + fluid_system: A fluid system containing the gases involved in methanol + synthesis and any additional specified gases. + """ + return fluid_system(['H2', 'H2O', 'O2', 'CO2', 'CO', + 'CH4', 'CH3OH', 'C3H6O', 'C2H4O2'] + list(additional_gases)) diff --git a/src/gaspype/membrane.py b/src/gaspype/membrane.py new file mode 100644 index 0000000..7e79613 --- /dev/null +++ b/src/gaspype/membrane.py @@ -0,0 +1,11 @@ +from . import R, F, oxygen_partial_pressure, fluid, elements, FloatArray +import numpy as np + +# Each O2 molecule is transported as two ions and each ion has a charged of 2e +z_O2 = 4 + + +def voltage_potential(f1: fluid | elements, f2: fluid | elements, t: float, p: float = 1e5) -> FloatArray: + p1 = oxygen_partial_pressure(f1, t, p) + p2 = oxygen_partial_pressure(f2, t, p) + return R * t / (z_O2 * F) * np.log(p2 / p1) diff --git a/src/gaspype/units.py b/src/gaspype/units.py new file mode 100644 index 0000000..b49993a --- /dev/null +++ b/src/gaspype/units.py @@ -0,0 +1,9 @@ +class celsius_helper(): + def __mul__(self, other: float | int) -> float: + return other + 273.15 + + def __rmul__(self, other: float | int) -> float: + return other + 273.15 + + +C = celsius_helper() diff --git a/tests/test_caching.py b/tests/test_caching.py new file mode 100644 index 0000000..5b1e99e --- /dev/null +++ b/tests/test_caching.py @@ -0,0 +1,64 @@ +import gaspype as gp + + +def test_one_component_equalibrium(): + fl = gp.fluid({'O2': 1}) + + t = 858 + p = 2.56e5 + + fl_eq = gp.equilibrium(fl, t, p) + + assert (fl.array_composition == fl_eq.array_composition).all() + + +def test_undipendent_components(): + fl = gp.fluid({'O2': 1, 'N2': 1, 'CH4': 1}) + + t = 858 + p = 2.56e5 + + fl_eq = gp.equilibrium(fl, t, p) + + assert (fl.array_composition == fl_eq.array_composition).all() + + +def test_restricted_component_equalibrium(): + fl = gp.fluid({'O2': 1, 'N2': 1, 'H2O': 1}) + + t = 858 + p = 2.56e5 + + fl_eq = gp.equilibrium(fl, t, p) + + assert (fl.array_composition == fl_eq.array_composition).all() + + +def test_comp_cache(): + + t = 2500 + p = 1e5 + + # Cached case 1: + fl = gp.fluid({'H2': 1, 'CH4': 1}) + fl_2 = gp.equilibrium(fl, t, p) + assert fl is fl_2 + + # Cached case 2: + fl = gp.fluid({'H2': 1, 'CH4': 1, 'O2': 10, 'N2': 1}) + fl_2 = gp.equilibrium(fl, t, p) + assert fl is fl_2 + + # Non cached case 2: + fl = gp.fluid({'H2': 1, 'CO': 1, 'CO2': 1, 'CH4': 1}) + fl_3 = gp.equilibrium(fl, t, p) + print(fl_3) + print(fl is fl_3) + assert not (fl.array_composition == fl_3.array_composition).all() + + # Non cached case 3: + fl = gp.fluid({'O2': 1, 'CO': 1, 'CH4': 1, 'H2': 1}) + fl_3 = gp.equilibrium(fl, t, p) + print(fl_3) + print(fl is fl_3) + assert not (fl.array_composition == fl_3.array_composition).all() diff --git a/tests/test_data/cycle_temp_matlab_ref.csv b/tests/test_data/cycle_temp_matlab_ref.csv new file mode 100644 index 0000000..7bcfadf --- /dev/null +++ b/tests/test_data/cycle_temp_matlab_ref.csv @@ -0,0 +1,167 @@ +p /bar abs;T /°C;m CH4 /g/s;m C2H6 /g/s;m C3H8 /g/s;m C4H10 /g/s;m H2O /g/s;x CxHy;x H2O;T Reak /°C;Q trans /W;T /°C;x CH4;x C2H6;x C3H8;x C4H10;x H2O;x H2;x CO2;x CO;x C(s);Summe;x CH4;x C2H6;x C3H8;x C4H10;x H2O;x H2;x CO2;x CO +1;100;10;;;;1,248;0,9;0,1;100;23,65;100;0,8994;0;0;0;0,0996;0,0008;0,0002;0;0;1;0,900;0,000;0,000;0,000;0,100;0,001;0,000;0,000 +1;125;10;;;;1,248;0,9;0,1;125;47,28;125;0,8988;;;;0,0991;0,0016;0,0004;0;0;0,9999;0,899;0,000;0,000;0,000;0,099;0,001;0,000;0,000 +1;300;10;;;;1,248;0,9;0,1;300;1861,58;300;0,8184;0;0;0;0,0916;0,0608;0,0013;0;0,0278;0,9999;0,875;0,000;0,000;0,000;0,080;0,036;0,009;0,000 +1;500;10;;;;1,248;0,9;0,1;500;18388,61;500;0,3796;0;0;0;0,0563;0,3782;0,002;0,0026;0,1813;1;0,760;0,000;0,000;0,000;0,020;0,170;0,019;0,031 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+500.00 0.10000 0.024045 13809. 122.77 29.256 +600.00 0.10000 0.020039 16738. 128.11 29.330 +700.00 0.10000 0.017177 19677. 132.64 29.460 +800.00 0.10000 0.015030 22632. 136.58 29.653 +900.00 0.10000 0.013361 25610. 140.09 29.908 +1000.0 0.10000 0.012025 28616. 143.26 30.222 \ No newline at end of file diff --git a/tests/test_data/test_data_nh3.tsv b/tests/test_data/test_data_nh3.tsv new file mode 100644 index 0000000..d148747 --- /dev/null +++ b/tests/test_data/test_data_nh3.tsv @@ -0,0 +1,6 @@ +T p roh h s cp +300.00 0.10000 0.040502 28847. 120.80 36.849 +400.00 0.10000 0.030171 32612. 131.62 38.883 +500.00 0.10000 0.024091 36665. 140.65 42.280 +600.00 0.10000 0.020060 41081. 148.69 46.083 +700.00 0.10000 0.017188 45885. 156.09 50.015 \ No newline at end of file diff --git a/tests/test_data/test_data_nh3_ht.tsv b/tests/test_data/test_data_nh3_ht.tsv new file mode 100644 index 0000000..11ddced --- /dev/null +++ b/tests/test_data/test_data_nh3_ht.tsv @@ -0,0 +1,4 @@ +T p roh h s cp +500.00 0.10000 0.024091 36665. 140.65 42.280 +600.00 0.10000 0.020060 41081. 148.69 46.083 +700.00 0.10000 0.017188 45885. 156.09 50.015 \ No newline at end of file diff --git a/tests/test_dimentions.py b/tests/test_dimentions.py new file mode 100644 index 0000000..2663278 --- /dev/null +++ b/tests/test_dimentions.py @@ -0,0 +1,122 @@ +import gaspype as gp +import numpy as np + +fs = gp.fluid_system(gp.species('C2H#')) + + +def test_broadcast_temperature(): + fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs) + + assert fl.shape == tuple() + + assert fl.array_fractions.shape == (len(fs.species),) + + s = fl.get_s(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (4,) + s = fl.get_g(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (4,) + s = fl.get_g_rt(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (4,) + s = fl.get_h(np.array([300, 400, 500, 600])) + assert s.shape == (4,) + s = fl.get_cp(np.array([300, 400, 500, 600])) + assert s.shape == (4,) + s = fl.get_v(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (4,) + s = fl.get_density(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (4,) + + s = fl.get_s(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + s = fl.get_g(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + s = fl.get_g_rt(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + s = fl.get_h(np.array([[300, 400, 500, 600], [305, 405, 505, 605]])) + assert s.shape == (2, 4) + s = fl.get_cp(np.array([[300, 400, 500, 600], [305, 405, 505, 605]])) + assert s.shape == (2, 4) + s = fl.get_v(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + s = fl.get_density(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + + s = fl.get_s(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 1) + s = fl.get_g(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 1) + s = fl.get_g_rt(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 1) + s = fl.get_h(np.array([[300], [305]])) + assert s.shape == (2, 1) + s = fl.get_cp(np.array([[300], [305]])) + assert s.shape == (2, 1) + s = fl.get_v(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 1) + s = fl.get_density(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 1) + + +def test_broadcast_temperature_ex(): + fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs, [2, 4]) + + assert fl.shape == (2, 4) + + assert fl.array_fractions.shape == (2, 4, len(fs.species)) + + s = fl.get_s(np.array([300, 400, 500, 600]), 1e6) + assert s.shape == (2, 4) + + s = fl.get_s(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6) + assert s.shape == (2, 4) + + s = fl.get_s(np.array([[300], [305]]), 1e6) + assert s.shape == (2, 4) + + +def test_broadcast_pressure(): + fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs) + + assert fl.shape == tuple() + + assert fl.array_fractions.shape == (len(fs.species),) + + s = fl.get_s(800, np.array([1e5, 2e5, 3e5, 4e5])) + assert s.shape == (4,) + s = fl.get_g(800, np.array([1e5, 2e5, 3e5, 4e5])) + assert s.shape == (4,) + s = fl.get_g_rt(800, np.array([1e5, 2e5, 3e5, 4e5])) + assert s.shape == (4,) + s = fl.get_v(800, np.array([1e5, 2e5, 3e5, 4e5])) + assert s.shape == (4,) + s = fl.get_density(800, np.array([1e5, 2e5, 3e5, 4e5])) + assert s.shape == (4,) + + s = fl.get_s(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]])) + assert s.shape == (2, 4) + s = fl.get_g(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]])) + assert s.shape == (2, 4) + s = fl.get_g_rt(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]])) + assert s.shape == (2, 4) + s = fl.get_v(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]])) + assert s.shape == (2, 4) + s = fl.get_density(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]])) + assert s.shape == (2, 4) + + s = fl.get_s(800, np.array([[1e5], [1.5e5]])) + assert s.shape == (2, 1) + s = fl.get_g(800, np.array([[1e5], [1.5e5]])) + assert s.shape == (2, 1) + s = fl.get_g_rt(800, np.array([[1e5], [1.5e5]])) + assert s.shape == (2, 1) + s = fl.get_v(800, np.array([[1e5], [1.5e5]])) + assert s.shape == (2, 1) + s = fl.get_density(800, np.array([[1e5], [1.5e5]])) + assert s.shape == (2, 1) + + +def test_equilibrium_on_temperature_range(): + fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs) + fl2 = gp.equilibrium(fl, np.linspace(300, 1000, 3), 1e5) + + assert fl2.shape == (3,) diff --git a/tests/test_doc_examples.py b/tests/test_doc_examples.py new file mode 100644 index 0000000..64d7362 --- /dev/null +++ b/tests/test_doc_examples.py @@ -0,0 +1,52 @@ +import re +from typing import Generator + + +def convert_markdown_file(md_filename: str, out_filename: str): + with open(md_filename, "r") as f_in: + with open(out_filename, "w") as f_out: + f_out.write('def run_test():\n') + for block in markdown_to_code([line for line in f_in]): + f_out.write(block + '\n') + + +def markdown_to_code(lines: list[str], language: str = "python") -> Generator[str, None, None]: + regex = re.compile( + r"(?P^```\s*(?P(\w|-)*)\n)(?P.*?\n)(?P```)", + re.DOTALL | re.MULTILINE, + ) + blocks = [ + (match.group("block_language"), match.group("code")) + for match in regex.finditer("".join(lines)) + ] + + ret_block_flag = False + + for block_language, block in blocks: + if block_language == language: + lines = [line for line in block.splitlines() if line.strip()] + ret_block_flag = lines[-1] if '=' not in lines[-1] else None + + yield '' + yield ' print("---------------------------------------------------------")' + yield '' + if ret_block_flag: + yield from [' ' + str(line) for line in block.splitlines()[:-1]] + else: + yield from [' ' + str(line) for line in block.splitlines()] + yield f' print("-- Result (({ret_block_flag})):")' + yield f' print(({ret_block_flag}).__repr__().strip())' + + elif ret_block_flag: + yield ' ref_str = """' + yield from [str(line) for line in block.splitlines()] + yield '"""' + yield f' print("-- Reference (({ret_block_flag})):")' + yield ' print(ref_str.strip())' + yield f' assert ({ret_block_flag}).__repr__().strip() == ref_str.strip()' + + +def test_readme(): + convert_markdown_file('README.md', 'tests/autogenerated_readme.py') + import autogenerated_readme + autogenerated_readme.run_test() diff --git a/tests/test_elements.py b/tests/test_elements.py new file mode 100644 index 0000000..a43576e --- /dev/null +++ b/tests/test_elements.py @@ -0,0 +1,42 @@ +import gaspype as gp +import pytest +import numpy as np + + +def test_elements_from_dict(): + el = gp.elements({'Si': 1, 'H': 1, 'O': 1}) + fl = gp.equilibrium(el, t=1000, p=1e5) + + assert 'SiO' in el.fs.species and \ + 'SiH' in el.fs.species and \ + 'H2' in el.fs.species + + assert fl.get_x('H2') == pytest.approx(0.3333, abs=0.5) + + +def test_elements_from_dict_with_fs(): + fs = gp.fluid_system('Si, O2, H2') + el = gp.elements({'Si': 1, 'O': 2}, fs) + fl = gp.equilibrium(el, t=1000, p=1e5) + + assert 'SiO' not in el.fs.species and \ + 'Si' in el.fs.species and \ + 'O2' in el.fs.species + + assert len(fl.fs.species) == 3 + assert np.sum(el) == 3 + + +def test_elements_from_fluid(): + fl = gp.fluid({'SiO': 1, 'H2': 1, 'O2': 1}) + el = gp.elements(fl) + + assert 'SiO' in el.fs.species and \ + 'SiH' not in el.fs.species and \ + 'O2' in el.fs.species and \ + 'H2' in el.fs.species + + +def test_elements_mass(): + el = gp.elements({'Si': 1, 'O': 2}) + assert el.get_mass() == pytest.approx(0.0601, abs=0.0001) diff --git a/tests/test_general.py b/tests/test_general.py new file mode 100644 index 0000000..734b9f4 --- /dev/null +++ b/tests/test_general.py @@ -0,0 +1,49 @@ +import gaspype as gp + + +def test_set_and_read_solver(): + tmp = gp.get_solver() + gp.set_solver('gibs minimization') + assert gp.get_solver() == 'gibs minimization' + gp.set_solver(tmp) + + +def test_fluid_stacking_concat(): + fl1 = gp.fluid({'O2': 1, 'N2': 0}) + fl2 = gp.fluid({'N2': 1}, fl1.fs) + + fl3 = gp.stack([fl1, fl2]) + assert fl3.shape == (2,) + + fl4 = gp.stack([fl3, fl3]) + assert fl4.shape == (2, 2) + + fl5 = gp.concat([fl3, fl3]) + assert fl5.shape == (4,) + + +def test_elements_stacking_concat(): + el1 = gp.elements(gp.fluid({'O2': 1, 'N2': 0})) + el2 = gp.elements(gp.fluid({'N2': 1}), el1.fs) + + assert el1.fs == el2.fs + + el3 = gp.stack([el1, el2]) + assert el3.shape == (2,) + + el4 = gp.stack([el3, el3]) + assert el4.shape == (2, 2) + + el5 = gp.concat([el3, el3]) + assert el5.shape == (4,) + + +def test_element_casting(): + fl1 = gp.fluid({'O2': 1, 'N2': 2, 'H2': 3}) + + el1 = gp.elements(fl1) + assert el1.get_elemental_composition() == {'N': 4.0, 'H': 6.0, 'O': 2.0} + + fs = gp.fluid_system('H2, O2, N2') + el2 = gp.elements(fl1, fs) + assert el2.get_elemental_composition() == {'N': 4.0, 'H': 6.0, 'O': 2.0} diff --git a/tests/test_membrane.py b/tests/test_membrane.py new file mode 100644 index 0000000..a3b05a8 --- /dev/null +++ b/tests/test_membrane.py @@ -0,0 +1,58 @@ +import gaspype as gp +# import gaspype.membrane as mb +import pytest + + +def test_oxygen_partial_pressure(): + # Compare equalibrium calculation with oxygen_partial_pressure function + fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2') + fl = gp.fluid({'H2O': 0.99, 'H2': 0.01}, fs) + + t = 2500 + + ox1 = gp.equilibrium(fl, t, 1e5).get_x('O2') * 1e5 # Pa + print(ox1) + + ox2 = gp.oxygen_partial_pressure(fl, t, 1e5) + print(ox2) + + assert ox1 == pytest.approx(ox2, abs=1e-1) # type: ignore + + +""" +def test_voltage_potential(): + fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2') + fl1 = gp.fluid({'H2O': 0.5, 'H2': 0.5}, fs) + fl2 = gp.fluid({'O2': 0.2, 'N2': 0.8}, fs) + + potential = mb.voltage_potential(fl1, fl2, 300, 1e5) # V + #assert potential == pytest.approx(1.1736986, abs=1e-4) + + potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5) # V + assert potential == pytest.approx(0.9397330, abs=1e-4) + + fl1 = gp.fluid({'H2O': 0.01, 'H2': 0.99}, fs) + fl2 = gp.fluid({'O2': 0.99, 'N2': 0.01}, fs) + + potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5) # V + #assert potential == pytest.approx(1.18918092, abs=1e-4) + + fl1 = gp.fluid({'H2O': 0.90, 'H2': 0.10}, fs) + fl2 = gp.fluid({'O2': 0.20, 'N2': 0.80}, fs) + + potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5) # V + assert potential == pytest.approx(0.83813680, abs=1e-4) + + + +def test_voltage_potential_without_o2(): + fl1 = gp.fluid({'H2O': 0.5, 'CO': 0, 'CO2': 0, 'H2': 0.5}) + fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2') + fl2 = gp.fluid({'O2': 0.2, 'N2': 0.8}, fs) + + potential = mb.voltage_potential(fl1, fl2, 300, 1e5) # V + #assert potential == pytest.approx(1.1736986, abs=1e-4) + + potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5) # V + #assert potential == pytest.approx(0.9397330, abs=1e-4) +""" diff --git a/tests/test_operations.py b/tests/test_operations.py new file mode 100644 index 0000000..d2f478f --- /dev/null +++ b/tests/test_operations.py @@ -0,0 +1,152 @@ +import gaspype as gp + + +def test_op_same_fluid_systems(): + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'O2': 1}, fl1.fs) + + fl_ret = fl1 + fl2 + + assert isinstance(fl_ret, gp.fluid) + + assert fl1.fs is fl2.fs + assert fl_ret.fs is fl1.fs + + fl_ret = fl1 - fl2 + + assert fl1.fs is fl2.fs + assert fl_ret.fs is fl1.fs + + +def test_op_different_fluid_systems(): + # no fs subset -> new fs + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'NH3': 1, 'O2': 2}) + fl_ret = fl1 + fl2 + + assert isinstance(fl_ret, gp.fluid) + + assert fl1.fs is not fl_ret.fs + assert fl2.fs is not fl_ret.fs + + # fl1 is a subset of fl2 -> fl_ret uses fs of fl2 + fl1 = gp.fluid({'N2': 5, 'O2': 1}) + fl2 = gp.fluid({'N2': 11, 'O2': 12, 'NH3': 20}) + + fl_ret = fl1 + fl2 + assert fl1.fs is not fl_ret.fs + assert fl2.fs is fl_ret.fs + + fl_ret = fl2 - fl1 + assert fl1.fs is not fl_ret.fs + assert fl2.fs is fl_ret.fs + assert isinstance(fl_ret, gp.fluid) + assert fl_ret.total == 37 + + +def test_op_different_fluid_systems_elements(): + # no fs subset -> new fs + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'NH3': 1, 'O2': 2}) + + el_ret = gp.elements(fl1) + gp.elements(fl2) + assert fl1.fs is not el_ret.fs + assert fl2.fs is not el_ret.fs + + el_ret = gp.elements(fl1) - gp.elements(fl2) + assert fl1.fs is not el_ret.fs + assert fl2.fs is not el_ret.fs + + # fl1 is a subset of fl2 -> fl_ret uses fs of fl2 + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'N2': 1, 'O2': 1, 'NH3': 1}) + + el_ret = gp.elements(fl1) + gp.elements(fl2) + assert fl1.fs is not el_ret.fs + assert fl2.fs is el_ret.fs + + el_ret = gp.elements(fl2) - gp.elements(fl1) + assert fl1.fs is not el_ret.fs + assert fl2.fs is el_ret.fs + + +def test_op_different_fluid_systems_mixed(): + # no fs subset -> new fs + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'NH3': 1, 'O2': 2}) + + el_ret = fl1 + gp.elements(fl2) + + assert isinstance(el_ret, gp.elements) + + assert fl1.fs is not el_ret.fs + assert fl2.fs is not el_ret.fs + + el_ret = gp.elements(fl1) + fl2 + assert fl1.fs is not el_ret.fs + assert fl2.fs is not el_ret.fs + assert isinstance(el_ret, gp.elements) + assert {'H', 'O', 'N'} == el_ret.get_elemental_composition().keys() + + # fl1 is a subset of fl2 -> fl_ret uses fs of fl2 + fl1 = gp.fluid({'N2': 1, 'O2': 1}) + fl2 = gp.fluid({'N2': 1, 'O2': 1, 'NH3': 1}) + + el_ret = gp.elements(fl1) + fl2 + assert fl1.fs is not el_ret.fs + assert fl2.fs is el_ret.fs + + el_ret = fl2 - gp.elements(fl1) + assert fl1.fs is not el_ret.fs + assert fl2.fs is el_ret.fs + + +def test_op_elements_same_fluid_systems(): + fs = gp.fluid_system('N2, O2') + + el1 = gp.elements({'N': 1, 'O': 1}, fs) + el2 = gp.elements({'O': 1}, fs) + + el_ret = el1 + el2 + + assert isinstance(el_ret, gp.elements) + + assert el1.fs is el2.fs + assert el_ret.fs is el1.fs + + el_ret = el1 - el2 + + assert el1.fs is el2.fs + assert el_ret.fs is el1.fs + + +def test_op_elements_different_fluid_systems(): + fs1 = gp.fluid_system('N2, O2') + fs2 = gp.fluid_system('O2') + el1 = gp.elements({'N': 1, 'O': 1}, fs1) + el2 = gp.elements({'O': 1}, fs2) + + el_ret = el1 + el2 + + assert isinstance(el_ret, gp.elements) + + assert el1.fs is not el2.fs + assert el2.fs is not el_ret.fs + assert el1.fs is el_ret.fs + + el_ret = el1 - el2 + + assert el1.fs is not el2.fs + assert el2.fs is not el_ret.fs + assert el1.fs is el_ret.fs + + +def test_op_tt(): + fl = gp.fluid({'H2O': 1, 'H2': 2}) + el = gp.elements({'N': 1, 'Cl': 2}) + + assert isinstance(fl + el, gp.elements) + + assert 'H' in (fl + el).elements and \ + 'Cl' in (fl + el).elements and \ + 'O' in (fl + el).elements diff --git a/tests/test_results.py b/tests/test_results.py new file mode 100644 index 0000000..165f21a --- /dev/null +++ b/tests/test_results.py @@ -0,0 +1,125 @@ +import gaspype as gp +import numpy as np +import pytest +import pandas as pd + + +def outp(arr, decr=''): + print(decr + ' '.join([f'{f*100:8.1f} %' for f in arr])) + + +def check_gas_data(composition, reference_file, rel_error=3e-3): + test_data = np.genfromtxt(reference_file, delimiter='\t', skip_header=1) + fl = gp.fluid(composition) + + h0, s0 = test_data[0, 3:5] + t0 = test_data[0, 0] + + for t, p, roh, h, s, cp in test_data: + print(f'T = {t} K') + assert fl.get_v(t, p * 1e6) == pytest.approx(1e-3 / roh, rel=rel_error) + assert fl.get_h(t) - fl.get_h(t0) == pytest.approx(h - h0, rel=rel_error) + assert fl.get_s(t, p * 1e6) - fl.get_s(t0, p * 1e6) == pytest.approx(s - s0, rel=rel_error) + assert fl.get_cp(t) == pytest.approx(cp, rel=rel_error) + + +def test_density_vs_volume(): + fl = gp.fluid({sp: 1 for sp in gp.species('C#H#(|OH)')}) + + t = 858 + p = 2.56e5 + + assert fl.get_density(t, p) == pytest.approx(fl.get_mass() / fl.get_v(t, p)) + + +def test_volume(): + fl = gp.fluid({'O2': 1}) # 1 mol oxygen + + t = 273.15 # K + p = 1e5 # Pa + v_ref = 22.710954 # l + + assert fl.get_v(t, p) == pytest.approx(v_ref / 1000) + + +def test_h2_data(): + # Compare results to Refprop calculation + check_gas_data({'H2': 1}, 'tests/test_data/test_data_h2.tsv') + + +def test_nh3_data(): + # Compare results to Refprop calculation + check_gas_data({'NH3': 1}, 'tests/test_data/test_data_nh3_ht.tsv', 4e-2) + + +def test_equilibrium(): + # Compare equilibrium calculations to Cycle-Tempo results + df = pd.read_csv('tests/test_data/cycle_temp_matlab_ref.csv', sep=';', decimal=',').fillna(0) + fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'C4H10,n-butane', 'H2O', 'H2', 'CO2', 'CO']) + + for index, row in df.iterrows(): + compositions = {'CH4': row['m CH4 /g/s'], + 'C2H6': row['m C2H6 /g/s'], + 'C3H8': row['m C3H8 /g/s'], + 'C4H10,n-butane': row['m C4H10 /g/s'], + 'H2O': row['m H2O /g/s'] + } + + reference_values = [v for v in row[ + ['x CH4.1', 'x C2H6', 'x C3H8', 'x C4H10', + 'x H2O.1', 'x H2', 'x CO2', 'x CO']]] + + t = row['T /°C'] + 273.15 + p = row['p /bar abs'] * 1e5 + carbon = row['x C(s)'] + + # Compare only results without solid carbon in the equilibrium because + # this code does not consider solids + if carbon == 0: + mass_comp = np.array([compositions[s] if s in compositions else 0 for s in fs.species]) + molar_comp = mass_comp / fs.array_molar_mass / np.sum(mass_comp / fs.array_molar_mass) + + fl = gp.fluid(molar_comp, fs) + + result_values = gp.equilibrium(fl, t, p).array_fractions + + print(index, gp.get_solver(), '----') + print(molar_comp) + outp(result_values, 'Under test: ') + outp(reference_values, 'Reference: ') + + assert result_values == pytest.approx(reference_values, abs=1e-3, rel=0.01) + + +def test_carbon(): + # Compare if solid carbon is in equilibrium present to Cycle-Tempo results + df = pd.read_csv('tests/test_data/cycle_temp_matlab_ref.csv', sep=';', decimal=',').fillna(0) + fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'C4H10,n-butane', 'H2O', 'H2', 'CO2', 'CO']) + + for index, row in df.iterrows(): + compositions = {'CH4': row['m CH4 /g/s'], + 'C2H6': row['m C2H6 /g/s'], + 'C3H8': row['m C3H8 /g/s'], + 'C4H10,n-butane': row['m C4H10 /g/s'], + 'H2O': row['m H2O /g/s'] + } + + t = row['T /°C'] + 273.15 + p = row['p /bar abs'] * 1e5 + carbon = row['x C(s)'] + + mass_comp = np.array([compositions[s] if s in compositions else 0 for s in fs.species]) + molar_comp = mass_comp / fs.array_molar_mass / np.sum(mass_comp / fs.array_molar_mass) + + fl = gp.fluid(molar_comp, fs) + + result_values = gp.carbon_activity(fl, t, p) + + print('----') + print(f'Under test, carbon activity: {result_values}') + print(f'Reference carbon amount in mol: {carbon}') + + if carbon > 0: + assert result_values > 0.9 + else: + assert result_values < 1.1 diff --git a/tests/test_results_cantera.py b/tests/test_results_cantera.py new file mode 100644 index 0000000..2d898ce --- /dev/null +++ b/tests/test_results_cantera.py @@ -0,0 +1,49 @@ +import gaspype as gp +import numpy as np +# import pytest +import cantera as ct # type: ignore + + +def test_equilibrium_cantera(): + # Compare equilibrium calculations to Cantera results + + # gp.set_solver('system of equations') + # gp.set_solver('gibs minimization') + + # fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'H2O', 'H2', 'CO2', 'CO', 'O2']) + fs = gp.fluid_system(['CH4', 'H2O', 'H2', 'CO2', 'CO', 'O2']) + # fs = gp.fluid_system([s for s in flow1.species_names if s in gps]) + + composition = gp.fluid({'H2': 1}, fs) +\ + gp.fluid({'CH4': 1}, fs) * np.linspace(0, 0.05, 30) +\ + gp.fluid({'O2': 1}, fs) * np.expand_dims(np.linspace(0, 0.5, 30), axis=1) + + t = 1495 + 273.15 # K + p = 1e5 # Pa + + fl = gp.equilibrium(composition, t, p) + data = fl.get_x() + gp_result_array = np.reshape(data, (data.shape[0] * data.shape[1], data.shape[2])) + + flow1 = ct.Solution('gri30.yaml') # type: ignore + ct_results = [] + comp = (composition.array_fractions[i, j] for i in range(composition.shape[0]) for j in range(composition.shape[1])) + for c in comp: + comp_dict = {s: v for s, v in zip(fs.species, c)} + + flow1.TP = t, p + flow1.X = comp_dict + flow1.equilibrate('TP') # type: ignore + indeces = [i for flsn in fs.active_species for i, sn in enumerate(flow1.species_names) if flsn == sn] # type: ignore + ct_results.append(flow1.X[indeces]) # type: ignore + + #if flow1.X[indeces][0] > 0.01: + # print(flow1.X[indeces]) + + ct_result_array = np.stack(ct_results) # type: ignore + + max_deviation = np.max(np.abs((gp_result_array - ct_result_array))) + mean_deviation = np.mean(np.abs((gp_result_array - ct_result_array))) + + assert max_deviation < 0.04 + assert mean_deviation < 2e-4 diff --git a/tests/test_slicing.py b/tests/test_slicing.py new file mode 100644 index 0000000..d4a6633 --- /dev/null +++ b/tests/test_slicing.py @@ -0,0 +1,39 @@ +import gaspype as gp +import numpy as np + +fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2') + +fl = gp.fluid({'H2O': 0.99, 'H2': 0.01}, fs) * np.ones([2, 3, 4]) +el = gp.elements(fl) + + +def test_str_index(): + assert fl['CO2'].shape == (2, 3, 4) + assert el['C'].shape == (2, 3, 4) + + +def test_str_list_index(): + assert fl[['CO2', 'H2', 'CO']].shape == (2, 3, 4, 3) + assert el[['C', 'H', 'O']].shape == (2, 3, 4, 3) + + +def test_int_list_index(): + assert fl[[1, 2, 0, 5]].shape == (2, 3, 4, 4) + assert el[[1, 2, 0, 3]].shape == (2, 3, 4, 4) + + +def test_mixed_list_index(): + assert el[[1, 'H', 0, 'O']].shape == (2, 3, 4, 4) + + +def test_int_index(): + assert fl[5].shape == (2, 3, 4) + assert el[-1].shape == (2, 3, 4) + + +def test_slice_index(): + assert fl[0:3].shape == (2, 3, 4, 3) + assert fl[:].shape == (2, 3, 4, 6) + + assert el[0:3].shape == (2, 3, 4, 3) + assert el[:].shape == (2, 3, 4, 4) diff --git a/tests/test_species.py b/tests/test_species.py new file mode 100644 index 0000000..ca15974 --- /dev/null +++ b/tests/test_species.py @@ -0,0 +1,24 @@ +import gaspype as gp + + +def test_patter_filter(): + species_list = gp.species('H*O') + assert 'H2O' in species_list + + +def test_regex_filter(): + species_list = gp.species('H.*O', use_regex=True) + assert 'H2O' in species_list + + +def test_element_filter(): + species_list = gp.species(element_names='O, Cl') + assert 'ClO2' in species_list + + species_list = gp.species(element_names=['O', 'Cl']) + assert 'ClO2' in species_list and 'Cl2' in species_list and 'O2' in species_list + + +def test_combined_filter(): + species_list = gp.species('Cl*', 'O, Cl') + assert 'ClO2' in species_list and 'Cl2' in species_list and 'O2' not in species_list diff --git a/tests/test_to_pandas.py b/tests/test_to_pandas.py new file mode 100644 index 0000000..f9d646e --- /dev/null +++ b/tests/test_to_pandas.py @@ -0,0 +1,23 @@ +import gaspype as gp +import numpy as np +import pandas as pd + + +def test_fluid(): + fl = gp.fluid({'O2': 1, 'H2': 2, 'H2O': 3}) + + df = pd.DataFrame(list(fl)) + assert df.shape == (1, 3) + + df = pd.DataFrame(list(fl * np.array([1, 2, 3, 4]))) + assert df.shape == (4, 3) + + +def test_elements(): + fl = gp.fluid({'O2': 1, 'H2': 2, 'H2O': 3}) + + df = pd.DataFrame(list(gp.elements(fl))) + assert df.shape == (1, 2) + + df = pd.DataFrame(list(gp.elements(fl * np.array([1, 2, 3, 4])))) + assert df.shape == (4, 2)